smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCc1c(C)oc2cc3ccccc3c-2c1C 982059 ZLFUHDKLUVXDMI-UHFFFAOYSA-N 224.303 4.717 0 40 BJAB CCCC/C=C(/Br)CCCC 98175097 QUOGMUYVLQRVEM-MDZDMXLPSA-N 219.166 4.646 0 40 BJAB Cc1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C 1747529 MITMGGRYHBLTHH-UHFFFAOYSA-N 216.368 4.590 0 40 BJAB Nc1cccc(-c2ccc(-c3ccccc3)cc2)c1 38069229 GLKYGIGRTZJUDH-UHFFFAOYSA-N 245.325 4.603 0 40 BJAB Cc1ccccc1NCc1ccc(C(C)C)cc1 21801819 VRTDFWPMCFUPKM-UHFFFAOYSA-N 239.362 4.731 0 40 BJAB c1ccc2c(c1)Nc1cc3ccccc3cc1N2 1606502 OOVVBDPQJDURKE-UHFFFAOYSA-N 232.286 4.640 0 40 BJAB FC(F)c1c(-c2ccccc2)[nH]c2ccccc12 575629355 RVUYWDJFJIIBBM-UHFFFAOYSA-N 243.256 4.773 0 40 BJAB CCCC[C@@H](C)OC(=O)c1ccc(C(C)C)cc1 2046426 PAGAJYJWDYBYKA-CYBMUJFWSA-N 248.366 4.546 0 40 BJAB Clc1ccc2cc(Cl)c(Cl)cc2c1 65748938 ZYTLBFKRYKUCMJ-UHFFFAOYSA-N 231.509 4.800 0 40 BJAB in-vitro Cc1csc(-c2scc(C)c2C)c1C 72232711 XICJRRJECOCSQQ-UHFFFAOYSA-N 222.378 4.710 0 40 BJAB C[C@@H]1CC[C@@H]2[C@H]3CCCC[C@@H]3CC[C@@H]2C1 90397201 LZIXWAYLHWNUDT-ZSAUSMIDSA-N 206.373 4.639 0 40 BJAB CCCCc1c(C)[nH]c2c(C)cccc2c1=S 13533202 YEPLKBACDNSKEI-UHFFFAOYSA-N 245.391 4.857 0 40 BJAB C[C@H](Nc1ccc(Cl)cc1)c1cccs1 19921122 SHGSLPANHMZUSZ-VIFPVBQESA-N 237.755 4.575 0 40 BJAB CC[C@@H](C)c1ccc2c(c1)C(C)=CC(C)(C)N2 143518756 NFCJCSREKISPRA-LLVKDONJSA-N 229.367 4.808 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(Cl)c(CC)c1 382741036 ZPGWHGAZLUICCA-SNVBAGLBSA-N 238.758 4.521 0 40 BJAB Cc1ccc(-c2cc(=S)ss2)cc1 1701399 VZVOTQGHDNUUFT-UHFFFAOYSA-N 224.375 4.515 0 40 BJAB CCc1ccc2c(c1)[C@@](C)(CC)CC[C@H]2C 1747540 WCJUQEWVNNNETG-WBMJQRKESA-N 216.368 4.814 0 40 BJAB CCc1ccc(CNC(C)(C)CC(C)(C)C)cc1 7520866 NMXDCBRKFUMAQE-UHFFFAOYSA-N 247.426 4.553 0 40 BJAB CCCCCCSc1cccc(S)c1 95731481 ZZHOXSSSJJCNOK-UHFFFAOYSA-N 226.410 4.648 0 40 BJAB CCCC(CCC)C(=O)c1ccc(Cl)s1 132902104 UFNBJCUHPJTBNP-UHFFFAOYSA-N 244.787 4.801 0 40 BJAB CC[C@H](C)C[C@@H](O)C[C@@H](C)CCCC(C)C 95884439 URAKZVNVPAFDIT-SOUVJXGZSA-N 228.420 4.636 0 40 BJAB CC1(C)C=Cc2c(ccc3ccccc23)S1 993460 ANHYKVWMDLQQGN-UHFFFAOYSA-N 226.344 4.737 0 40 BJAB CC1=CC[C@H](CC/C(C)=C(\C)O)C1(C)C 103580591 BBNHCVVXNSDTSJ-XSNHNAGMSA-N 208.345 4.611 0 40 BJAB CC(C)=CCC[C@@]1(C)CC(=O)CC(C)(C)C1 98175133 VUTHYMWMFYHYGI-HNNXBMFYSA-N 222.372 4.518 0 40 BJAB CCc1ccccc1NCc1ccccc1Cl 21813712 IENZKVRZHRYYNW-UHFFFAOYSA-N 245.753 4.515 0 40 BJAB Cc1ccc(Cl)cc1NCC1CCCCC1 19738076 YCEZLKCXRCOKRR-UHFFFAOYSA-N 237.774 4.641 0 40 BJAB C1CCC2=C(C1)[C@H]1CCCC[C@@H]1OC21CCCC1 4024074 NZRPFHBVXDZMGP-ZBFHGGJFSA-N 246.394 4.759 0 40 BJAB biogenic CCCCCc1ccc(O)c(CCCCC)c1 1851003 GKPNMUZVXNHWPX-UHFFFAOYSA-N 234.383 4.858 0 40 BJAB Cc1ccccc1NCc1cccc2ccccc12 19992160 YXBRLEPKHPHNJX-UHFFFAOYSA-N 247.341 4.760 0 40 BJAB CCC[C@H](C)C(=O)c1cc(Cl)ccc1Cl 36961830 KBCCZXHNJQBVOE-QMMMGPOBSA-N 245.149 4.612 0 40 BJAB CC[C@@H](C)CCC(=O)[C@@H](C)CCCC(C)C 222635576 PYQVJRKKLDNYJV-KGLIPLIRSA-N 226.404 4.844 0 40 BJAB Cc1ccccc1-c1nc2c(C)cccc2s1 45946712 QAPFJGHQOAFLRG-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB CC1=CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1 59066461 USDOQCCMRDNVAH-ZNMIVQPWSA-N 204.357 4.581 0 40 BJAB endogenous,in-man CCCC[C@H](CC)C(=O)c1ccccc1CC 379972749 NJLXCMCFOKASRU-AWEZNQCLSA-N 232.367 4.648 0 40 BJAB Cc1cccc(C[C@H](C)c2cccc(C)c2)c1 54962140 GKWAFQGIEYZXOK-HNNXBMFYSA-N 224.347 4.650 0 40 BJAB CC(C)(CSCc1ccccc1)C(F)(F)F 1083812889 LBMFKEYYRSBBEZ-UHFFFAOYSA-N 248.313 4.508 0 40 BJAB COC1(C)CCCCCCCCCCC1 2383250 QACBYNLZEUNZSC-UHFFFAOYSA-N 212.377 4.696 0 40 BJAB CCCSC(SCCC)c1ccco1 98089665 VJBYDLPGBUEEME-UHFFFAOYSA-N 230.398 4.565 0 40 BJAB C[C@@H](CNC(C)(C)CC(C)(C)C)c1ccccc1 10475345 AUAOXZLAYPWETF-AWEZNQCLSA-N 247.426 4.595 0 40 BJAB FC(F)(F)c1ccc(/C=C/c2ccccc2)cc1 49590253 PTMWTBRUBHYQBO-VOTSOKGWSA-N 248.247 4.876 0 40 BJAB CCCCCCC(=O)c1ccc(F)c(Cl)c1 71085054 MKHGTCZJMROLCL-UHFFFAOYSA-N 242.721 4.632 0 40 BJAB Cc1ccc(C)c2c1sc1ccccc12 1705684 LUPOUOALGDWIEH-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB CC(C)(C)P(C1C=CC=C1)C(C)(C)C 71789855 OINOJQGBSYTFFO-UHFFFAOYSA-N 210.301 4.560 0 40 BJAB CC(C)Cc1ccc([C@@H](C)C(F)(F)F)cc1 66323200 VQVYESDWIGTQHP-SNVBAGLBSA-N 230.273 4.551 0 40 BJAB CC1=C(C)C(C)(C)C([Si](C)(C)C)=C1C 196484919 ZZWIHRTYUJHZLQ-UHFFFAOYSA-N 208.421 4.557 0 40 BJAB CCCCC(CC)(CCCC)CCN(C)C 1730870 UIDDZCBQHDHDNW-UHFFFAOYSA-N 227.436 4.715 0 40 BJAB CCC1CCC(NC2CCC(CC)CC2)CC1 6051849 XFCFONLBAWHFIM-UHFFFAOYSA-N 237.431 4.514 0 40 BJAB c1ccc(-c2cccc3c2Cc2ccccc2-3)cc1 8387018 PUFWGUZSDHANBX-UHFFFAOYSA-N 242.321 4.925 0 40 BJAB CCCN(c1ccccc1)c1ccc(C)cc1 21986336 CZTKANGMRGBZBX-UHFFFAOYSA-N 225.335 4.543 0 40 BJAB Cc1ccc2c(c1)[C@H](C)c1cc(C)c(C)cc1N2 1274720 ZCPCLFLLEUTOLM-ZDUSSCGKSA-N 237.346 4.821 0 40 BJAB C1=Cc2ccccc2/C1=C\C=C\c1ccccc1 1726117 QTFSQZCFWXRSKD-GIBFOZDASA-N 230.310 4.810 0 40 BJAB Cc1ccc([C@@H](C)Nc2cc(C)ccc2F)cc1 20471783 SOFJRHWETABJOK-CYBMUJFWSA-N 243.325 4.616 0 40 BJAB in-vitro CC[C@H](C)c1ccc2c(c1)C(C)=CC(C)(C)N2 143518957 NFCJCSREKISPRA-NSHDSACASA-N 229.367 4.808 0 40 BJAB CCCC(CCC)C(=O)c1ccc(C)cc1F 575361794 IJTDNBKPKOHZCE-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB CCCN1c2ccccc2Sc2ccccc21 400002 LNXZDZDPYBPHAM-UHFFFAOYSA-N 241.359 4.699 0 40 BJAB Cc1cccc(C2=CCCCCCC2)c1 1725362 QXXJNSXVSLBQBK-UHFFFAOYSA-N 200.325 4.733 0 40 BJAB CCc1ccc(/C=C/c2nc3ccccc3o2)cc1 6431128 UQABLKDGUUWMQM-VAWYXSNFSA-N 249.313 4.561 0 40 BJAB Cc1cccc(N2C(C)(C)CCCC2(C)C)c1 95611855 BIJFJDPFBYCVPK-UHFFFAOYSA-N 231.383 4.543 0 40 BJAB C1CCC(C2CCC(N3CCCCC3)CC2)CC1 1607299 BWDXQLDQJTUAAM-UHFFFAOYSA-N 249.442 4.611 0 40 BJAB CC(C)(C)c1ccc(-c2cccc(S)c2)cc1 95728285 ADZXNISUADVUEC-UHFFFAOYSA-N 242.387 4.940 0 40 BJAB CC(C)CCC[C@@H](C)CC[C@@H](O)c1ccccc1 3845694 NFFIHZKGQSLXPV-NVXWUHKLSA-N 248.410 4.963 0 40 BJAB biogenic CCCCCCc1ccc(C(=O)C(C)C)cc1 197635398 ZCOWXOGZIMDWFZ-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 39249231 ZMRCFZFFKWFWSK-UHFFFAOYSA-N 232.367 4.630 0 40 BJAB CCC(C)(C)C(=O)c1ccc(CC(C)C)cc1 110171881 CPPNFLCPRIOKTM-UHFFFAOYSA-N 232.367 4.504 0 40 BJAB CCCCC[C@H]1CC[C@H](C(F)(F)F)CC1 100124083 NPMMFSZXNAUQMB-PHIMTYICSA-N 222.294 4.935 0 40 BJAB CC(C)c1ccc([C@]2(C)CC2(Cl)Cl)cc1 88387 DMFFIGFGLKKHEI-LBPRGKRZSA-N 243.177 4.645 0 40 BJAB CC(C)c1cccc(C(=O)C2CCCCC2)c1 575358687 ZVNPCDIGNGFYMG-UHFFFAOYSA-N 230.351 4.573 0 40 BJAB Fc1ccccc1/C=C/c1ccnc2ccccc12 3211068 UCCJYAHEKMRSAB-MDZDMXLPSA-N 249.288 4.544 0 40 BJAB Cc1ccc(NCc2ccccc2Cl)c(C)c1 21515304 GDDBVVGCHPFCNS-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB Clc1ccc(-c2cnc3ccccc3c2)cc1 39320154 OUGALCPQLAAAOL-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB CC(C)CC(=O)c1ccccc1-c1ccccc1 575242883 TUPJUSUDTDCDTF-UHFFFAOYSA-N 238.330 4.582 0 40 BJAB Cc1ccc(Nc2c(F)cccc2Cl)cc1 95864314 LYTJUQLAYSVAEX-UHFFFAOYSA-N 235.689 4.531 0 40 BJAB Cc1ccc(N2c3ccccc3[C@H]3CCC[C@@H]32)cc1 98179766 UZFOEGFWKUBPHK-AEFFLSMTSA-N 249.357 4.783 0 40 BJAB in-vitro CC(C)=CCCC1=CC[C@@H]2C[C@@H]1C2(C)C 100646420 LPFHPNZQHBFGFX-KGLIPLIRSA-N 204.357 4.725 0 40 BJAB CCCCCCC(=O)c1cc(F)cc(Cl)c1 95916236 SEZXBQWGNGAQOR-UHFFFAOYSA-N 242.721 4.632 0 40 BJAB CC[C@H](C)C(=O)c1ccc(-c2ccccc2)cc1 1615297 CELOWHKBPDLREM-ZDUSSCGKSA-N 238.330 4.582 0 40 BJAB Cc1ccccc1C1=CCCCCCC1 1725363 IHLCKLQZIFNREZ-UHFFFAOYSA-N 200.325 4.733 0 40 BJAB Cc1ccc(C)c2c1NC1(CCCCC1)C[C@H]2C 3882429 CPVRYKZRRIGGAN-CQSZACIVSA-N 243.394 4.925 0 40 BJAB CC(C)c1cccc(-c2cccc(S)c2)c1 95728364 QLDJFKHOTVWGTC-UHFFFAOYSA-N 228.360 4.766 0 40 BJAB CCC[C@@H](C)C(=O)c1csc2ccccc12 36944865 YVPHMWFDONUKRM-SNVBAGLBSA-N 232.348 4.520 0 40 BJAB CC(C)=CCC[C@]1(C)CC(=O)CC(C)(C)C1 98175132 VUTHYMWMFYHYGI-OAHLLOKOSA-N 222.372 4.518 0 40 BJAB Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(C)c1 37355206 HKUHZYTXIPOYCC-CYBMUJFWSA-N 246.394 4.949 0 40 BJAB c1csc(-c2csc(-c3cccs3)n2)c1 3427157 QZVGIRSOKOZOLV-UHFFFAOYSA-N 249.385 4.600 0 40 BJAB Cc1cc([C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)ccc1O 100787912 IPMPHMRYTZWESP-ZQIUZPCESA-N 244.378 4.630 0 40 BJAB COc1ccc(Nc2ccc3ccccc3c2)cc1 1848276 GADJJTFWLYUPFV-UHFFFAOYSA-N 249.313 4.592 0 40 BJAB Clc1ccc2c(Cl)c3ccccc3nc2c1 4829585 AYTQPRSVTNMLIV-UHFFFAOYSA-N 248.112 4.695 0 40 BJAB in-vitro CCCC(CCC)C(=O)c1cccc(CC)c1 229264486 CQDGSWWURFFXEK-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB Clc1ccc(N=Nc2ccccc2)cc1 250537113 NJFDMENHTAYHMA-UHFFFAOYSA-N 216.671 4.755 0 40 BJAB CCCCCCc1ccc(C(=O)CCC)cc1 36180519 HECYNFHFXMSKLM-UHFFFAOYSA-N 232.367 4.792 0 40 BJAB Cc1ccc2c(c1)C1=C(CC[C@@H](C)C1)C2(C)C 1868447 RSVKXDYXYNPZMG-GFCCVEGCSA-N 226.363 4.860 0 40 BJAB CC1=C[C@@H](c2ccccc2O)C(=C(C)C)CC1 2031934 XYUSYJCKPPEUKM-OAHLLOKOSA-N 228.335 4.552 0 40 BJAB Cc1ccsc1C(=O)C[C@H](C)CC(C)(C)C 71126410 GRVQTBWTFVDDJV-JTQLQIEISA-N 238.396 4.702 0 40 BJAB Cc1ccc2ccccc2c1C(=O)C1CCCC1 160808834 RTRUCUFGAINFMV-UHFFFAOYSA-N 238.330 4.521 0 40 BJAB Fc1ccccc1-c1cc2cc(Cl)ccc2o1 216944105 CCMUFCZDMIQMFI-UHFFFAOYSA-N 246.668 4.892 0 40 BJAB CCCCC(O)(CCCC)CC(C)(C)C 1587690 SUCPTJIDWIPYDE-UHFFFAOYSA-N 214.393 4.534 0 40 BJAB O=C(c1ccc2ccccc2c1)C1CCCCC1 32299679 LOEOFOCNNLIMMY-UHFFFAOYSA-N 238.330 4.603 0 40 BJAB Cc1cccc(-c2cccc(C(F)(F)F)c2)c1 65546312 MDUSLIIDSGHPFP-UHFFFAOYSA-N 236.236 4.681 0 40 BJAB Cc1ccccc1Nc1cc(C)c2ccccc2n1 3156473 ZTZJOAJLYWKQAU-UHFFFAOYSA-N 248.329 4.595 0 40 BJAB C1=C2[C@@H]3CCCC[C@@H]3OC3(CCCC3)[C@H]2CCC1 4832936 FAEPWJYGQVWDIC-JYJNAYRXSA-N 246.394 4.615 0 40 BJAB biogenic CCCC[C@@H](CC)C(=O)c1ccc(C)c(F)c1 224073430 JGIMWWCESFBBLX-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB C[C@@H]1Cc2[nH]c3c(Cl)cccc3c2[C@@H](C)C1 83728877 ZIWSHWIKEWBGEB-IUCAKERBSA-N 233.742 4.507 0 40 BJAB Cc1cc(C)c2cc(-c3ccccc3)ccc2n1 85398980 FULJGPSLLCZAGH-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB C[C@@]1(c2ccccc2)C[C@]1(Cl)c1cccs1 2295667 IWCYSYPBVOZLJQ-KBPBESRZSA-N 248.778 4.544 0 40 BJAB C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 19921080 LURKEPOVOHKECE-LLVKDONJSA-N 231.726 4.513 0 40 BJAB Fc1cccc(-c2cc3cc(Cl)ccc3o2)c1 216944132 KAMHJSDAMDBORW-UHFFFAOYSA-N 246.668 4.892 0 40 BJAB C[C@]1(c2ccccc2)C[C@@]1(Cl)c1cccs1 2295666 IWCYSYPBVOZLJQ-ZIAGYGMSSA-N 248.778 4.544 0 40 BJAB Fc1ccc(-c2cc3cc(Cl)ccc3o2)cc1 207013065 KDKQNWQEMLYZMN-UHFFFAOYSA-N 246.668 4.892 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(Cl)cc1Cl 40930054 KOCUPKKNIGYIDM-MRVPVSSYSA-N 245.149 4.612 0 40 BJAB CCC[C@@H](C)C(=O)c1cc(Cl)cc(Cl)c1 233272234 RHOIDMAXKBTNJP-MRVPVSSYSA-N 245.149 4.612 0 40 BJAB CCC[C@@H](C)C(=O)c1cccc(C(C)(C)C)c1 575357829 UWGMPYNZIAOIJR-GFCCVEGCSA-N 232.367 4.603 0 40 BJAB CCc1ccc(Nc2ccc(CC)cc2)cc1 34361444 WQTZOZBQHVITKG-UHFFFAOYSA-N 225.335 4.555 0 40 BJAB C[C@@H]1Cc2[nH]c3c(Cl)cccc3c2[C@H](C)C1 83728873 ZIWSHWIKEWBGEB-DTWKUNHWSA-N 233.742 4.507 0 40 BJAB CC1=Cc2cc3c(cc2C1)C(C)(C)CC3(C)C 117207312 FSLCTUVWJOAIJI-UHFFFAOYSA-N 226.363 4.605 0 40 BJAB S=c1oc(-c2ccccc2)cc2ccccc12 28120322 UVKOESWGUWOEDO-UHFFFAOYSA-N 238.311 4.829 0 40 BJAB COCc1ccc(C(C)(C)CC(C)(C)C)cc1 1600788 XRUOGYATRQQQLT-UHFFFAOYSA-N 234.383 4.547 0 40 BJAB Clc1nc2ccc(-c3ccccc3)cc2s1 95935175 DPVGUFWIEDZLAK-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB C[C@]12CCCC[C@H]1C1=C(CCCC1)CC2 104031824 ZCXHMIZJBDWGRV-LSDHHAIUSA-N 204.357 4.847 0 40 BJAB Clc1cscc1-c1cscc1Cl 480681 UBWQKAPDZPDQOG-UHFFFAOYSA-N 235.160 4.783 0 40 BJAB Cc1csc(C)c1-c1c(C)csc1C 480844 WHQSAAJASHEWQG-UHFFFAOYSA-N 222.378 4.710 0 40 BJAB CC[C@]1(C)CC[C@@H](C)c2cc(C(C)=O)c(C)cc21 4683212 SSTYKTNTECTUHB-PIGZYNQJSA-N 244.378 4.763 0 40 BJAB C[C@]1(c2ccccc2)C[C@]1(Cl)c1cccs1 2295668 IWCYSYPBVOZLJQ-KGLIPLIRSA-N 248.778 4.544 0 40 BJAB CCSC(SCC)c1ccc(Cl)cc1 1672778 AWCZABAORFIGSK-UHFFFAOYSA-N 246.828 4.845 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(Cl)c(CC)c1 382741035 ZPGWHGAZLUICCA-JTQLQIEISA-N 238.758 4.521 0 40 BJAB CC1=N[C@]2(C)CCCC[C@@H]2c2c(C)ccc(C)c21 4753877 QMHZSZREDKYWKJ-RHSMWYFYSA-N 241.378 4.542 0 40 BJAB CC(C)Cc1ccc(C(=O)C2CCCCC2)cc1 32101874 LCVOWLOFZAHGNW-UHFFFAOYSA-N 244.378 4.648 0 40 BJAB CCC(CC)C(=O)c1ccc(CC(C)C)cc1 34976587 HNMVLJZNNCEBMI-UHFFFAOYSA-N 232.367 4.504 0 40 BJAB FC(F)Sc1ccc(-c2ccccc2)cc1 2540272 VWCHEEZABHYZJD-UHFFFAOYSA-N 236.286 4.668 0 40 BJAB CCCCCSc1ccc(C(=O)CC)cc1 4659017 RRRQBYQUYGHTHK-UHFFFAOYSA-N 236.380 4.562 0 40 BJAB Clc1csc2ccc3ccccc3c12 22114909 DJBJPDNLBFFNKS-UHFFFAOYSA-N 218.708 4.708 0 40 BJAB CC(C)(C)c1ccc(O)c2c(Cl)csc12 228965671 ROOAHQQJOWZMMW-UHFFFAOYSA-N 240.755 4.558 0 40 BJAB Cc1cc([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1O 2128919 IPMPHMRYTZWESP-GRDNDAEWSA-N 244.378 4.630 0 40 BJAB CCC[C@H]1CC[C@@H](c2ccccc2)CC1 117123869 PWGUTKLGUISGAE-CTYIDZIISA-N 202.341 4.761 0 40 BJAB Cc1ccc2nc(-c3ccccc3C)sc2c1 45923434 CUOOGGONFVTKLB-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB CC1=C[C@@H](c2ccccc2)CCC(=O)CCCC1 242592404 OSUAMFCTZCJRDN-INIZCTEOSA-N 242.362 4.640 0 40 BJAB biogenic C[C@H]1CC[C@](C)(CNc2ccccc2)C1(C)C 3846111 PMOGRKVHNMTSQN-XJKSGUPXSA-N 231.383 4.561 0 40 BJAB biogenic Cc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1 164083969 LZJSESFGDPVJJN-ZDUSSCGKSA-N 232.367 4.640 0 40 BJAB Clc1ccc(Sc2cccs2)cc1 161193 PIAUZDSRZBRMNM-UHFFFAOYSA-N 226.753 4.553 0 40 BJAB CC(C)(C)Cc1ccc(CC(C)(C)C)cc1 2187143 HGOYQFVDLBZLGZ-UHFFFAOYSA-N 218.384 4.864 0 40 BJAB CC(C)(C)C(=O)c1ccccc1-c1ccccc1 34584157 VSEQLEQSRVRNQB-UHFFFAOYSA-N 238.330 4.582 0 40 BJAB C1CCCCCC2=C(CCCC1)CCCO2 1764198 VJRVVBJENDJBLJ-UHFFFAOYSA-N 222.372 4.966 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(F)cc1C 165335118 PRHWSJLDXRPJPN-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB CCCC[C@H](CC)C(=O)c1cccc(F)c1C 575357430 JQYLRBLSVJDAGC-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB CCc1ccc2c(c1)[C@](C)(CC)CC[C@H]2C 104324929 WCJUQEWVNNNETG-MLGOLLRUSA-N 216.368 4.814 0 40 BJAB c1ccc2c3c([nH]c2c1)CCCCCCCC3 4114246 YKVAABXOZBWEAG-UHFFFAOYSA-N 227.351 4.607 0 40 BJAB Cc1cc(/C=C\c2ccc(Cl)s2)cs1 17118119 OGAAMFXLPBVMQA-IHWYPQMZSA-N 240.780 4.942 0 40 BJAB C[C@H]1CC[C@H]2[C@H]3CCCC[C@@H]3CC[C@@H]2C1 90397192 LZIXWAYLHWNUDT-VYDRJRHOSA-N 206.373 4.639 0 40 BJAB C[C@H]1C[C@@H](C)Cc2[nH]c3c(Cl)cccc3c21 83728879 ZIWSHWIKEWBGEB-BDAKNGLRSA-N 233.742 4.507 0 40 BJAB Clc1c(-c2ccccc2)cnc2ccccc12 1661502 XMMDHTGEXKLBFV-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB O=Nc1cc(-c2ccccc2)[nH]c1-c1ccccc1 4742130 QWYPKPHVYMSSKS-UHFFFAOYSA-N 248.285 4.747 0 40 BJAB CC(C)=CCC/C(C)=C/CCc1ccncc1 13282441 OVJCOXQJBRJIRJ-OVCLIPMQSA-N 229.367 4.707 0 40 BJAB CCCCC1CCC(c2ccccc2O)CC1 71624304 UMMCLYBGVXLTNC-UHFFFAOYSA-N 232.367 4.856 0 40 BJAB C[C@H]1Cc2[nH]c3ccc(Cl)cc3c2[C@H](C)C1 83728645 NZHBTDNSUPKGEA-RKDXNWHRSA-N 233.742 4.507 0 40 BJAB Clc1cccc(Cl)c1-c1ccccc1 2010357 IYZWUWBAFUBNCH-UHFFFAOYSA-N 223.102 4.660 0 40 BJAB biogenic,in-vitro c1ccc(Oc2ccc(-c3ccccn3)cc2)cc1 118270333 IZNMLAXUNNPUOH-UHFFFAOYSA-N 247.297 4.541 0 40 BJAB C(=C1c2ccccc2-c2ccccc21)c1ccco1 1685690 QRJGDZBMMAKAEQ-UHFFFAOYSA-N 244.293 4.849 0 40 BJAB Cc1cc2c(cc1C)C(C)(C)CCC2(C)C 1868446 OBUKANCGVSOHAC-UHFFFAOYSA-N 216.368 4.652 0 40 BJAB C1C[C@H]2CC[C@@H]3CCC[C@@H]4CC[C@@H](C1)C2=C34 71785248 GHRTVTPXHFXING-KPWCQOOUSA-N 216.368 4.703 0 40 BJAB CCC[C@@H](C)C(=O)c1c(C)c(C)c(C)c(C)c1C 37353869 XWYOVFWURJFGMG-SNVBAGLBSA-N 246.394 4.848 0 40 BJAB CCCCC1c2ccccc2-c2ccccc21 2539170 RBDADLSAYYPJAN-UHFFFAOYSA-N 222.331 4.989 0 40 BJAB COc1ccc(/C=C\c2cccc(Cl)c2)cc1 17145815 QVDBAMQPPFRVEI-WAYWQWQTSA-N 244.721 4.519 0 40 BJAB CCCC[C@H](CC)C(=O)c1cccc(C)c1C 165220348 DRYFDEAQXWNJES-AWEZNQCLSA-N 232.367 4.703 0 40 BJAB C[C@@H]1CCCCCCCCCCCCC(=O)O1 6030841 LVECZGHBXXYWBO-CQSZACIVSA-N 240.387 4.613 0 40 BJAB biogenic Cc1ccc2nc(C)cc(Nc3ccccc3)c2c1 6079464 PFSFJCDWIOUEJM-UHFFFAOYSA-N 248.329 4.595 0 40 BJAB CC(=O)[C@@]1(C)CC=C(CCC=C(C)C)C[C@H]1C 3881396 QKKSNZVRCDPKTC-CJNGLKHVSA-N 234.383 4.684 0 40 BJAB biogenic Cc1ccc(-c2nc3ccccc3s2)c(C)c1 73639794 RWNPIJCYMFHTLQ-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB Cc1cc(-c2cc(C)c(F)c(C)c2)cc(C)c1F 352067627 MIUXVYPMBVJWPP-UHFFFAOYSA-N 246.300 4.865 0 40 BJAB CCCCCC(=O)c1ccc(C(C)(C)C)cc1 5417877 KEVFLYCFDOECGR-UHFFFAOYSA-N 232.367 4.747 0 40 BJAB Cc1cc(C)c(-c2cc3ccccc3[nH]2)c(C)c1 33628530 WNGCNCSUKIPMHK-UHFFFAOYSA-N 235.330 4.760 0 40 BJAB C[Si](C)(C)[C@H]1CC[C@@H]([Si](C)(C)C)C1 197125493 PQMFBISRIZQWMJ-PHIMTYICSA-N 214.501 4.587 0 40 BJAB Cc1ccc(NCc2ccccc2Cl)cc1C 22153017 KOQMVNYNEOVXNU-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB CCCCC(CCCC)C(=O)Nc1ccccc1 38337916 PFVUARUJLDFCGR-UHFFFAOYSA-N 247.382 4.622 0 40 BJAB Cc1cccc(/C2=C\CCCCCC2)c1 104130233 QXXJNSXVSLBQBK-ZROIWOOFSA-N 200.325 4.733 0 40 BJAB CCCCc1ccc(/C=C/c2ccccc2)nc1 4972887 KBOQTOCXGQNPRS-ZRDIBKRKSA-N 237.346 4.595 0 40 BJAB Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1 36942777 OZRQPMWIGRBZSO-CYBMUJFWSA-N 232.367 4.640 0 40 BJAB Cc1c(-c2cccs2)nc2ccccc2c1C 6714266 PRMNQMLFZBEDRT-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB CCC(CC)C(=O)c1ccc(C)c2ccccc12 79904087 DHPHAQNSSQGFFW-UHFFFAOYSA-N 240.346 4.767 0 40 BJAB CCCC(CCC)C(=O)c1ccc(C)cc1C 211883164 MMXLRBFOVGUUMZ-UHFFFAOYSA-N 232.367 4.703 0 40 BJAB CCc1cccc2c1sc1ccccc12 2571301 BQANWUIWGKINGF-UHFFFAOYSA-N 212.317 4.617 0 40 BJAB in-vitro Cc1c(C)c(C)c(C(=O)CC(C)(C)C)c(C)c1C 37353879 ZHKONWIZTKFFLI-UHFFFAOYSA-N 246.394 4.848 0 40 BJAB CC[C@@H]1C(C)(C)c2ccc(C)cc2C1(C)C 1747531 RJRNJUIFZKGOCP-CQSZACIVSA-N 216.368 4.590 0 40 BJAB CCCCCC1=C(C)C=C(C)C[C@]1(C)CN(C)C 2048474 BGYUFWUMCFLEIK-QGZVFWFLSA-N 249.442 4.801 0 40 BJAB Clc1ccc(C/C=C\c2ccccc2)cc1 104378520 FUXKMXILIPDZQP-DAXSKMNVSA-N 228.722 4.596 0 40 BJAB C[C@@H](O[C@H](C)c1ccccc1)c1ccccc1 1596171 WXAVSTZWKNIWCN-ZIAGYGMSSA-N 226.319 4.525 0 40 BJAB Cc1[nH]c2ccccc2c1Sc1ccccc1 28375 XIOLLGNEJMLTKR-UHFFFAOYSA-N 239.343 4.628 0 40 BJAB CCCCN(CCCC)c1cccc(Cl)c1 71404318 QRDJTBINXZRGLG-UHFFFAOYSA-N 239.790 4.747 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(Cl)c(Cl)c1 37377398 XIOPEXCRVJTDSP-MRVPVSSYSA-N 245.149 4.612 0 40 BJAB CC(C)CCCCCCc1ccccc1O 5758412 UZVAZDQMPUOHKP-UHFFFAOYSA-N 220.356 4.541 0 40 BJAB Cc1ccc2c(c1)CC[C@@H](c1ccccc1)S2 1686381 WYAUWGCLOUTYCW-HNNXBMFYSA-N 240.371 4.775 0 40 BJAB Cc1cc(C)cc(-c2ccc3ccccc3n2)c1 95830625 LLXSSVSSSWIZIF-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB Cc1cccn2cc(-c3ccc(Cl)cc3)cc12 94178 QMMQUWYSTUVGHE-UHFFFAOYSA-N 241.721 4.568 0 40 BJAB c1cc(-c2ccsc2)nc(-c2ccsc2)c1 480868 ADFHHVOGMPJJLC-UHFFFAOYSA-N 243.356 4.539 0 40 BJAB Clc1ccc(-c2cncc3ccccc23)cc1 33714347 YNXVXECNROJRCC-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB CC(C)=CCCC1=CC[C@H]2C[C@@H]1C2(C)C 98175141 LPFHPNZQHBFGFX-KBPBESRZSA-N 204.357 4.725 0 40 BJAB CCC[C@H]1CC[C@H](c2cccc(F)c2)CC1 100056900 UCPPGQWSQUGPEY-BETUJISGSA-N 220.331 4.900 0 40 BJAB CCCCCCc1ccc(C2CC2)cc1 1857793613 DBSYNGLDNAAMOA-UHFFFAOYSA-N 202.341 4.687 0 40 BJAB c1ccc(-c2cc3cccc4ccccc2n43)cc1 1017377 YPGCWSIRAGWQOG-UHFFFAOYSA-N 243.309 4.760 0 40 BJAB Cc1cc(C)c(C(=O)CCC2CCCC2)c(C)c1 37354229 PXBWSMSKLIKOMJ-UHFFFAOYSA-N 244.378 4.765 0 40 BJAB Cc1cc([C@H]2C[C@H]3CC[C@]2(C)C3(C)C)ccc1O 8491324 IPMPHMRYTZWESP-CPUCHLNUSA-N 244.378 4.630 0 40 BJAB CC(C)Oc1c(C(C)C)cccc1C(C)C 77032236 APXUVWNNDMEOEC-UHFFFAOYSA-N 220.356 4.721 0 40 BJAB in-vitro Cc1ccc(-c2ccc3ccccc3c2)cc1O 65340433 CDWWLNDVZBPDHU-UHFFFAOYSA-N 234.298 4.521 0 40 BJAB CC1=Cc2cc3c(cc2C1)C(C)(C)CCC3(C)C 147917675 VKECIXZVHLGIJT-UHFFFAOYSA-N 240.390 4.995 0 40 BJAB CCCCc1ccc(-c2cccc(S)c2)cc1 15441834 PDKNPTQEAXFNKT-UHFFFAOYSA-N 242.387 4.985 0 40 BJAB CC(C)CC(=O)c1ccc(-c2ccccc2)cc1 25500570 TUFODDVCJSNPRW-UHFFFAOYSA-N 238.330 4.582 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(F)c(C)c1 94073414 WEMZFCVNCNBCBO-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB CCCCCC[C@H]1OC[C@H](CC)[C@H](CCC)O1 4410449 NNOGRUBYPBTZDR-KKUMJFAQSA-N 242.403 4.525 0 40 BJAB CCCCCCC(=O)c1cccc(SC)c1 95917242 ANTJYDZBTPQAPO-UHFFFAOYSA-N 236.380 4.562 0 40 BJAB C/C=C/CP(C(C)(C)C)C(C)(C)C 169806162 UOOODANZONJOKI-CMDGGOBGSA-N 200.306 4.641 0 40 BJAB CCc1cccc2c1sc1c(C)cccc12 2571303 INNOFEYMWASPFP-UHFFFAOYSA-N 226.344 4.925 0 40 BJAB CC1=C[C@]2(C)CCC[C@]23[C@H](C)CC[C@@]13C 71785870 SAOJPWFHRMUCFN-UNQGMJICSA-N 204.357 4.559 0 40 BJAB CC(C)=CCC/C(C)=C/COc1ccccc1 33979048 OSNYSUVPOZLCFR-NTCAYCPXSA-N 230.351 4.758 0 40 BJAB CCSc1ccc(Oc2ccccc2)cc1 95729657 OBLLKLYIRFDGHZ-UHFFFAOYSA-N 230.332 4.591 0 40 BJAB Cc1cc(-c2ccccc2)c2ccccc2c1 71256613 JAADYDNRCCEORM-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB CC1=C2C[C@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 100779497 RTBLDXVIGWSICW-LALPHHSUSA-N 204.357 4.559 0 40 BJAB endogenous,in-man CCCC(CCC)C(=O)c1ccccc1CC 384034420 LXSLXVPKYUDJOT-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB c1ccc2c(c1)[nH]c1cc3c(cc12)CCCCC3 1709020 BXMWNIKIFDXBMK-UHFFFAOYSA-N 235.330 4.590 0 40 BJAB CC(C)c1ccccc1C(=O)C1CCCCC1 310134413 YYHDKVLJPUKBSC-UHFFFAOYSA-N 230.351 4.573 0 40 BJAB CCCCc1ccc(/C=C\c2ccccc2)nc1 16952452 KBOQTOCXGQNPRS-BENRWUELSA-N 237.346 4.595 0 40 BJAB CCCCCCOC[C@@H](CC)CCCC 81126513 GHELFJAOGDOBQK-AWEZNQCLSA-N 214.393 4.800 0 40 BJAB C1=Cc2ccccc2/C1=C/C=C/c1ccccc1 1726114 QTFSQZCFWXRSKD-OEMBIGBOSA-N 230.310 4.810 0 40 BJAB CCC(C)(C)C(=O)c1ccc(C(C)(C)C)cc1 110171443 FHINRCZBFJJVPA-UHFFFAOYSA-N 232.367 4.603 0 40 BJAB CC(C)(C)c1cccc(C(=O)C2CCCCC2)c1 575357784 QWHLCHXARGPWQM-UHFFFAOYSA-N 244.378 4.747 0 40 BJAB Oc1cccc(-c2ccc(-c3ccccc3)cc2)c1 1679153 OUZCTPSNVFMYOR-UHFFFAOYSA-N 246.309 4.726 0 40 BJAB Cc1cccc(NCc2ccc(C(C)C)cc2)c1 19985710 YOSPCVCMEANCIS-UHFFFAOYSA-N 239.362 4.731 0 40 BJAB CCCCCc1ccc(C(=O)[C@@H](C)CC)cc1 575359115 UENFMMVRPGXQJC-ZDUSSCGKSA-N 232.367 4.648 0 40 BJAB CCCCC(=O)c1ccc(-c2ccccc2)cc1 2022903 JXQDHVJDFYUJOK-UHFFFAOYSA-N 238.330 4.727 0 40 BJAB CCC[C@H]1CC[C@H](c2ccc(C(C)=O)cc2)CC1 100232871 UWGGZNZTKLZDNU-FZNQNYSPSA-N 244.378 4.963 0 40 BJAB CSc1cccc(C(=O)CCC2CCCC2)c1 575358897 WSSNONFSDALPKL-UHFFFAOYSA-N 248.391 4.562 0 40 BJAB CC1=C(C)C2(C)C(C)=C(C)C1(C)C2(C)C 104929298 VQWYAMYRFQJEFL-UHFFFAOYSA-N 204.357 4.725 0 40 BJAB CC[C@@H](C)CCC(=O)[C@H](C)CCCC(C)C 222635688 PYQVJRKKLDNYJV-ZIAGYGMSSA-N 226.404 4.844 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(C)cc1F 575361810 JLLGXDDIQRMBQA-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB CC(C)(C)c1ccc(-c2ccc(S)cc2)cc1 95728282 BRCJLLKYYQLXIT-UHFFFAOYSA-N 242.387 4.940 0 40 BJAB C=C(c1ccccc1)c1cccc2ccccc12 1719474 DMMHJGCQMUODLJ-UHFFFAOYSA-N 230.310 4.901 0 40 BJAB CC(C)CCC[C@@H](C)CCC[C@H](C)CCO 2507927 HDPUXESLSOZSIB-CABCVRRESA-N 228.420 4.638 0 40 BJAB biogenic,in-vitro CCC1=Cc2c(cccc2-c2ccccc2)C1 66312896 IQMKQIKLBXJNII-UHFFFAOYSA-N 220.315 4.703 0 40 BJAB Cc1ccc2sc3ccccc3c2c1C 2558908 AXDZBUZLJGBONR-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1 36940713 RSZCFRUACFRMHR-GFCCVEGCSA-N 232.367 4.603 0 40 BJAB CCC(C)(C)C(=O)c1ccc(Cl)cc1Cl 2514213 DNLPDLSLKAZZRH-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB Cc1cc(/C=C\c2ccccc2)nc2ccccc12 13124267 MPMZSHBASKBPKF-QXMHVHEDSA-N 245.325 4.714 0 40 BJAB C[C@H]1Cc2[nH]c3c(Cl)cccc3c2[C@H](C)C1 83728875 ZIWSHWIKEWBGEB-RKDXNWHRSA-N 233.742 4.507 0 40 BJAB Cc1ccc(C)c(-c2cc(C)c3ccccc3n2)c1 7847405 BCJAOJNYIGWOKG-UHFFFAOYSA-N 247.341 4.827 0 40 BJAB CCCC(CCC)C(=O)c1ccc(F)cc1C 165340860 QHWSUYSQMQAKDI-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB C[C@@H]1CC1([C@@H]1C=CCCC1)[C@H]1C=CCCC1 1575193 YLBKOQBFLVCUOF-JZWPEALZSA-N 216.368 4.725 0 40 BJAB CCCCCC(=O)c1cc(Cl)cc(Cl)c1 95916674 YVMNNCAHYCUFBX-UHFFFAOYSA-N 245.149 4.756 0 40 BJAB CC1=C[C@H](c2ccccc2)CCC(=O)CCCC1 242592406 OSUAMFCTZCJRDN-MRXNPFEDSA-N 242.362 4.640 0 40 BJAB biogenic CCCC[C@@H](CC)[C@H](CO)c1cc(C)ccc1C 1697154 WPLDHVCCZONQIH-WBVHZDCISA-N 248.410 4.596 0 40 BJAB Cc1ccc(-c2cc(-c3ccc(C)cc3)on2)cc1 13640858 WCCVJYNVDRGOFM-UHFFFAOYSA-N 249.313 4.625 0 40 BJAB CC(C)(C)CC(=O)c1ccc(C(C)(C)C)cc1 36940721 UVBMLEPTCIFDRG-UHFFFAOYSA-N 232.367 4.603 0 40 BJAB Cc1ccc(CNc2cccc3ccccc23)cc1 21519691 WWIMUWYHUNJNJL-UHFFFAOYSA-N 247.341 4.760 0 40 BJAB c1ccc(Nc2ccc3c4c(cccc24)CC3)cc1 1019541 XVVRBGXWPDPMBY-UHFFFAOYSA-N 245.325 4.682 0 40 BJAB CC(C)CP(C(C)(C)C)C(C)(C)C 96543732 SGLINYPFAYPYIM-UHFFFAOYSA-N 202.322 4.721 0 40 BJAB C[C@H]1CCCc2c1[nH]c1ccc3ccccc3c21 1701057 TYCSGUKCCPPEEN-NSHDSACASA-N 235.330 4.761 0 40 BJAB CCCCC[C@@]1(C)OC[C@@H](CC)[C@H](CCC)O1 4720899 DEBOPJTZGINPJQ-ILXRZTDVSA-N 242.403 4.525 0 40 BJAB Fc1ccc(C2CCCCC2)cc1Cl 75841192 XCSFSWWZWRPCEX-UHFFFAOYSA-N 212.695 4.527 0 40 BJAB Cc1ccc(N2c3ccccc3[C@H]3CCC[C@H]32)cc1 98179768 UZFOEGFWKUBPHK-SJLPKXTDSA-N 249.357 4.783 0 40 BJAB in-vitro Clc1cc(C2CC2)cc(Cl)c1Cl 224188918 AKELKCQMNMHYAZ-UHFFFAOYSA-N 221.514 4.524 0 40 BJAB c1ccc([C@H]2O[C@@H]3CCCCCC[C@H]3S2)cc1 5947877 VYPDVTOQVKFMNA-KFWWJZLASA-N 248.391 4.540 0 40 BJAB CCC(C)(C)C(=O)c1c(C)c(C)cc(C)c1C 110170744 IDEPRHHHUQZJBU-UHFFFAOYSA-N 232.367 4.539 0 40 BJAB CC1=NC(C)(C)[C@@H](C)c2c1ccc1ccccc21 971688 IJKSFQSCURXWCO-NSHDSACASA-N 237.346 4.545 0 40 BJAB CC(=O)C1(C)CCC(CCCC(C)C)CC1 1589959 DESVDQGIRJKIJB-UHFFFAOYSA-N 224.388 4.598 0 40 BJAB CC[C@H]1CC[C@H](c2ccc(F)cc2)CC1 253380259 RDOASJCZYVRACC-HAQNSBGRSA-N 206.304 4.510 0 40 BJAB c1ccc([C@@H]2CC[C@@H](c3ccccc3)C2)cc1 1687878 MZBHEALEHWQDKE-IAGOWNOFSA-N 222.331 4.738 0 40 BJAB Cc1ccc(C)c2c1-c1c(C)ccc(C)c1-2 1728852 SFBSYFAUEFHVOU-UHFFFAOYSA-N 208.304 4.568 0 40 BJAB CC(C)CCn1c2ccccc2c2ccccc21 2276224 XBPQNRNFOIPCID-UHFFFAOYSA-N 237.346 4.841 0 40 BJAB CCCCC(=O)c1ccccc1-c1ccccc1 150119266 RMDNJDMRWRTIKD-UHFFFAOYSA-N 238.330 4.727 0 40 BJAB Cc1ccc2c3c(cccc13)-c1ccccc1-2 2039299 XHJKUHDKEFRGSK-UHFFFAOYSA-N 216.283 4.796 0 40 BJAB in-vitro CC(=O)[C@@]1(C)CC=C(CCC=C(C)C)C[C@@H]1C 3881397 QKKSNZVRCDPKTC-BBRMVZONSA-N 234.383 4.684 0 40 BJAB biogenic CCCC[PH](CCCC)(CCCC)COC 150481213 OFYNAHYCHMLFTI-UHFFFAOYSA-N 248.391 4.741 0 40 BJAB c1ccc(-c2ccc3c4ccccc4ccn23)cc1 1718203 UZQPFYCFSVHWSU-UHFFFAOYSA-N 243.309 4.760 0 40 BJAB Cc1sc2c(c1C)-c1c(C)sc(C)c1C2 480897 JOWHGUIOLABFCE-UHFFFAOYSA-N 234.389 4.614 0 40 BJAB CC(C)(C)CC(=O)c1c(Cl)cccc1Cl 379924957 TVIGJKZUYJPXPZ-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB Cc1c(C(=O)C(C)C)cccc1-c1ccccc1 575243137 SMKRLBPKRRXFLQ-UHFFFAOYSA-N 238.330 4.501 0 40 BJAB C1=C2[C@@H]3CCCC[C@H]3OC3(CCCC3)[C@H]2CCC1 4027029 FAEPWJYGQVWDIC-HRCADAONSA-N 246.394 4.615 0 40 BJAB biogenic CC(C)=CCC(CC=C(C)C)c1ccncc1 13285222 MFJSAPJUNFWIQN-UHFFFAOYSA-N 229.367 4.878 0 40 BJAB CCCCCCOc1ccc(S)cc1Cl 95732684 NYTAUDLITDYUGJ-UHFFFAOYSA-N 244.787 4.588 0 40 BJAB Cc1ccc2c(c1)C1=C(CC[C@H](C)C1)C2(C)C 104328670 RSVKXDYXYNPZMG-LBPRGKRZSA-N 226.363 4.860 0 40 BJAB Cc1ccc(Sc2ccccc2C)s1 25665091 NVJKLLHYFLICAP-UHFFFAOYSA-N 220.362 4.516 0 40 BJAB Cc1c2c(c(C)c3c1[C@H]1C=C[C@H]3C1)[C@@H]1C=C[C@@H]2C1 100807944 MBDIOEVWFDJFKO-KPWCQOOUSA-N 234.342 4.585 0 40 BJAB CCCCc1ccc(C(=O)C2CCCCC2)cc1 36164939 HUIJZKDENJHCHG-UHFFFAOYSA-N 244.378 4.792 0 40 BJAB Cc1cccc(Nc2cc(C)nc3ccccc23)c1 279024 WXONCCZMWXIBBL-UHFFFAOYSA-N 248.329 4.595 0 40 BJAB Cc1ccc(N)c(Oc2cccc3ccccc23)c1 14629802 INWVWUGIXBDTNM-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB CC(C)(C)CC(=O)c1cccc(C(C)(C)C)c1 575357761 OHDVMCZUCOOLAM-UHFFFAOYSA-N 232.367 4.603 0 40 BJAB Cc1c2c(c(C)c3c1[C@H]1C=C[C@H]3C1)[C@H]1C=C[C@@H]2C1 103886691 MBDIOEVWFDJFKO-XDQVBPFNSA-N 234.342 4.585 0 40 BJAB CCCCc1ccc2nc(C)cc(Cl)c2c1 37413057 ZJMQKHJQBBONMR-UHFFFAOYSA-N 233.742 4.539 0 40 BJAB C[C@H](Nc1ccc(Cl)cc1)c1ccccc1F 21044343 ACKNSYTUXPGTCM-JTQLQIEISA-N 249.716 4.652 0 40 BJAB Cc1ccccc1CNc1cccc2ccccc12 20009185 ZCNFVKDNRQVHBR-UHFFFAOYSA-N 247.341 4.760 0 40 BJAB CCCc1ccc(-c2cc(F)cc(F)c2)cc1 59246132 MSYHVNATNGNOOY-UHFFFAOYSA-N 232.273 4.584 0 40 BJAB CSc1ccc(C(=O)CCC2CCCC2)cc1 304126519 MEVXQCOYAGTEEI-UHFFFAOYSA-N 248.391 4.562 0 40 BJAB c1ccc2c(c1)Nc1cc3ccccc3cc1O2 226083 BDDQPKXDNUKVCC-UHFFFAOYSA-N 233.270 4.689 0 40 BJAB Cc1ccc(-c2nc3ccc(C)cc3s2)cc1 39218899 GBADUFXUHMBFAW-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB COc1ccc(/C=C/c2cccc(Cl)c2)cc1 1712781 QVDBAMQPPFRVEI-AATRIKPKSA-N 244.721 4.519 0 40 BJAB S=c1cc(-c2ccccc2)oc2c1CCCC2 225145 HJQMWNNRTUNZGB-UHFFFAOYSA-N 242.343 4.555 0 40 BJAB CCCCCc1ccc(C(C)(F)F)cc1 77011752 SKKXBLJNRGRDOD-UHFFFAOYSA-N 212.283 4.531 0 40 BJAB COc1c(-c2ccccc2)ccc2ccccc12 71256703 MAUFWTQNEFPCAV-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB Clc1ccccc1[C@@H]1Nc2ccccc2S1 137223 NQUFSFGPHJRGPH-CYBMUJFWSA-N 247.750 4.556 0 40 BJAB CCCc1ccc(-c2ccc(C(C)=O)cc2)cc1 1504584 LMOXYMSDLCVONT-UHFFFAOYSA-N 238.330 4.509 0 40 BJAB CCC[C@@H](C)C(=O)c1c(C)c(C)cc(C)c1C 36940013 GUMFYQMJZVFMEG-SNVBAGLBSA-N 232.367 4.539 0 40 BJAB Clc1ccc(/C=C/c2ccccc2)cc1 1587661 TTYKTMUIQGPMMH-VOTSOKGWSA-N 214.695 4.510 0 40 BJAB in-vitro Fc1ccc(C(F)F)cc1Oc1ccccc1 1857793763 JWBKCMXRRUQYKJ-UHFFFAOYSA-N 238.208 4.556 0 40 BJAB CC(C)c1cccc(NCC2CCCCC2)c1 21510258 VMYSWKXCONGPNK-UHFFFAOYSA-N 231.383 4.802 0 40 BJAB C[C@H](Nc1ccccc1)c1ccc(Cl)cc1 19879311 MSQDWJPOZCOICB-NSHDSACASA-N 231.726 4.513 0 40 BJAB in-vitro CC(C)c1cc(C(C)C)c(C(C)C)cc1CO 3161215 QEXVPLHPCHDWLP-UHFFFAOYSA-N 234.383 4.549 0 40 BJAB C/C(Cl)=C/C[C@@]1(C)CCCC(C)(C)CC1=O 16927669 MSMWSZGLIUZYGD-RQWJFSOLSA-N 242.790 4.695 0 40 BJAB CCc1ccccc1NCc1ccc(Cl)cc1 20552468 VRDCPKSXPULBCT-UHFFFAOYSA-N 245.753 4.515 0 40 BJAB CCC(C)(C)C(=O)c1cccc(C(C)(C)C)c1 575357477 FNDXFPHYEBOQNP-UHFFFAOYSA-N 232.367 4.603 0 40 BJAB Clc1cc2c(s1)sc1ccccc12 480599 BQDYCNVDHJEHJY-UHFFFAOYSA-N 224.737 4.769 0 40 BJAB Cc1ccc2c(c1C)NC1(CCCCC1)C[C@H]2C 3999509 DJMPXOKQNRUHOT-CYBMUJFWSA-N 243.394 4.925 0 40 BJAB biogenic Cc1ccc(CNc2ccccc2C(C)C)cc1 19230534 VSGCUURZAIZJRA-UHFFFAOYSA-N 239.362 4.731 0 40 BJAB Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1 65546310 YIZGIRUSWOYMQX-UHFFFAOYSA-N 236.236 4.681 0 40 BJAB C(/C=C/C1CCCCC1)=C\c1ccccc1 217976660 CLFAFRQWODRFKD-FNCQTZNRSA-N 212.336 4.836 0 40 BJAB Cc1cc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1O 2128918 IPMPHMRYTZWESP-JJRVBVJISA-N 244.378 4.630 0 40 BJAB CC1=CC[C@@H](CC/C(C)=C(/C)O)C1(C)C 104828759 BBNHCVVXNSDTSJ-KXXVWKPMSA-N 208.345 4.611 0 40 BJAB Cc1ccc2nc(C)cc(Oc3ccccc3)c2c1 142566 YDXJPMNTRRAASM-UHFFFAOYSA-N 249.313 4.644 0 40 BJAB Clc1cc(Cl)c2cc(Cl)ccc2c1 65748937 CFEUGIGSIREATC-UHFFFAOYSA-N 231.509 4.800 0 40 BJAB in-vitro C[C@@H]1CC[C@H]2[C@H]3CCCC[C@@H]3CC[C@@H]2C1 90397191 LZIXWAYLHWNUDT-ARILJUKYSA-N 206.373 4.639 0 40 BJAB Cc1cc2c(sc3ccc(Cl)cc32)c(C)n1 5394284 XXMIKRUMUBOXOQ-UHFFFAOYSA-N 247.750 4.720 0 40 BJAB C[C@@H]1CC[C@](C)(CNc2ccccc2)C1(C)C 3846110 PMOGRKVHNMTSQN-CZUORRHYSA-N 231.383 4.561 0 40 BJAB biogenic CCCCCC(O)(CCC)CCCCC 1680015 BINXLVUZMUPJIW-UHFFFAOYSA-N 214.393 4.678 0 40 BJAB CCCC[C@@H](CC)C(=O)c1cccc(C)c1C 165220229 DRYFDEAQXWNJES-CQSZACIVSA-N 232.367 4.703 0 40 BJAB CCC(CC)C(=O)c1cc(Cl)cc(Cl)c1 229215650 GVHCOOMLCVEFOL-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB Clc1ccc2c(c1)C=Cc1ccccc1O2 87493274 HHDMRCZFEDNRSX-UHFFFAOYSA-N 228.678 4.616 0 40 BJAB in-vitro S=c1[nH]c2ccccc2cc1CC1CCCC1 13534568 FRBBUMFYMNYVCV-UHFFFAOYSA-N 243.375 4.630 0 40 BJAB CC(C)c1ccc2c(Cl)csc2c1 228935909 JVDMOVMVNGUYQS-UHFFFAOYSA-N 210.729 4.678 0 40 BJAB CCCCCCC(=O)c1cccc2ccccc12 95917288 JLJIXODDPNXFSK-UHFFFAOYSA-N 240.346 4.993 0 40 BJAB CC(C)(C)P(C1=CC=CC1)C(C)(C)C 108473451 GOSXOHGOIFFJOO-UHFFFAOYSA-N 210.301 4.909 0 40 BJAB in-vitro CCC[C@@H](C)C(=O)c1c(C)ccc2ccccc12 160809834 LKTJYXWWBQGBNM-CYBMUJFWSA-N 240.346 4.767 0 40 BJAB Clc1ccc2nc(-c3ccccc3)sc2c1 1595024 KULZCMVYWXLXLC-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB Clc1cccc([C@@H]2Nc3ccccc3S2)c1 3160779 VJDJXZSGYZLCSG-CYBMUJFWSA-N 247.750 4.556 0 40 BJAB CC(C)(C)P([Si](C)(C)C)[Si](C)(C)C 195800921 ZRCWXWUJAZXNPP-UHFFFAOYSA-N 234.472 4.937 0 40 BJAB Clc1cc(Cl)c(C2CC2)cc1Cl 1857793542 KJGKNIOPCUVTPL-UHFFFAOYSA-N 221.514 4.524 0 40 BJAB Clc1nc(-c2ccc3ccccc3c2)cs1 22126055 KQDBNXFGXBTMSY-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB C/C(Cl)=C\C[C@]1(C)CCCC(C)(C)CC1=O 5081122 MSMWSZGLIUZYGD-MUAYPFOZSA-N 242.790 4.695 0 40 BJAB Clc1ccc(-c2cncc3ccccc23)s1 45028338 YBQDNYCAPSDDLN-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB Cc1sc(C)c2c1Cc1c(C)sc(C)c1-2 5921831 NHMOLRXMLFYYLU-UHFFFAOYSA-N 234.389 4.614 0 40 BJAB CCCc1ccc(-c2ccc(S)cc2)cc1 15441850 CRTRPRGGKHZXAR-UHFFFAOYSA-N 228.360 4.595 0 40 BJAB C(=C\C=C/c1ccccc1)\C=C/c1ccccc1 71789410 BOBLSBAZCVBABY-XEDDXTDPSA-N 232.326 4.969 0 40 BJAB Cc1ccc(/C=C/C=C/c2ccccc2)cc1 2077585 HWOHNKOFLQZHJO-NXZHAISVSA-N 220.315 4.722 0 40 BJAB C=CCCCCCCCCCCCCCO 34570000 QXJGFMOPNSNODQ-UHFFFAOYSA-N 226.404 4.846 0 40 BJAB CCC1(CC)c2ccccc2Nc2ccccc21 38337746 OQRTZJWKBXNBFP-UHFFFAOYSA-N 237.346 4.850 0 40 BJAB CC1=C[C@]2(C)CCC[C@@]23[C@H](C)CC[C@@]13C 71785871 SAOJPWFHRMUCFN-UQOMUDLDSA-N 204.357 4.559 0 40 BJAB in-vitro CC1=CC[C@@]2(C)CCCC(C)(C)[C@]23C[C@H]13 62234905 WXQGPFZDVCRBME-BPLDGKMQSA-N 204.357 4.559 0 40 BJAB biogenic,in-vitro C[C@@]1(c2ccccc2)C[C@@]1(Cl)c1cccs1 2295665 IWCYSYPBVOZLJQ-UONOGXRCSA-N 248.778 4.544 0 40 BJAB CC1=C(Cc2ccccc2)C(C)(C)CCC1 1769501 RIXZZUANRISDDF-UHFFFAOYSA-N 214.352 4.756 0 40 BJAB CC(C)(C)c1cc(Cl)c(O)c(C(C)(C)C)c1 14000418 CWSNVVXDGQVVDZ-UHFFFAOYSA-N 240.774 4.641 0 40 BJAB CC(C)=CCC[C@H](C)c1ccc(C)cc1 59585871 VMYXUZSZMNBRCN-AWEZNQCLSA-N 202.341 4.845 0 40 BJAB biogenic,in-man Nc1ccc(-c2ccccc2)c(-c2ccccc2)c1 1603011 SGNQTSWLIUHTQZ-UHFFFAOYSA-N 245.325 4.603 0 40 BJAB ClC(Cl)=C1c2ccccc2-c2ccccc21 1715149 OAHWJMYLGMZQPX-UHFFFAOYSA-N 247.124 4.862 0 40 BJAB CCCC[C@@H](CC)C(=O)c1cc(C)cc(F)c1 169043082 GTSKBSMPKGPMNT-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB CC(C)CC1c2ccccc2-c2ccccc21 68568382 PHDOTZPMRGJHGA-UHFFFAOYSA-N 222.331 4.845 0 40 BJAB CCCC(CCC)C(=O)c1cccc(C)c1C 165226655 IWTDGIUOCYRCST-UHFFFAOYSA-N 232.367 4.703 0 40 BJAB C1=C(c2cccc3ccccc23)CCCC1 1680851 JDPSNAPGULGULM-UHFFFAOYSA-N 208.304 4.797 0 40 BJAB CCCC(c1ccccc1)c1ccccc1 2579241 SZFDQMKAGLCYPA-UHFFFAOYSA-N 210.320 4.619 0 40 BJAB Cc1coc2c(C)c3oc(=S)cc(C)c3cc12 8765310 PIICEAPSPNHOQF-UHFFFAOYSA-N 244.315 4.834 0 40 BJAB biogenic CCC(CC)C(=O)c1c(C)c(C)c(C)c(C)c1C 37353911 SGNUODMVEUATAS-UHFFFAOYSA-N 246.394 4.848 0 40 BJAB Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)s1 34976773 VATIULXAFFJWFK-SNVBAGLBSA-N 238.396 4.702 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(F)c(C)c1 94073416 WEMZFCVNCNBCBO-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccccc1Cl 167809660 JJKMDHNLCYEGQG-LLVKDONJSA-N 238.758 4.739 0 40 BJAB CC(=O)[C@H]1CCC(C)=CCCC=C(C)CC=C1C 256081131 XVILRJBIOPPCNB-KRWDZBQOSA-N 246.394 4.995 0 40 BJAB Clc1cccc(-c2cc3ccccc3o2)c1 5777144 NCBFJCZHXULOCO-UHFFFAOYSA-N 228.678 4.753 0 40 BJAB COc1cccc(/C=C\c2cccc(Cl)c2)c1 71606709 DXHFJXLLHMOLGG-HJWRWDBZSA-N 244.721 4.519 0 40 BJAB CCCC[C@H](CC)C(O)(CCC)CCC 2045233 RCRJHXMKTSEIPR-ZDUSSCGKSA-N 214.393 4.534 0 40 BJAB Cc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1C 165223156 GUAWDVPBFFJRGN-GFCCVEGCSA-N 246.394 4.949 0 40 BJAB CC(C)(C)c1ccc2c(Cl)csc2c1 228954848 ZALZEMAQGCUJKQ-UHFFFAOYSA-N 224.756 4.852 0 40 BJAB C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 85972668 IWKFTSBVCOXJTI-RACVOASBSA-N 204.357 4.891 0 40 BJAB O=NN(c1ccccc1)c1ccc2ccccc2c1 4705595 BOIDPNPEIDTKPP-UHFFFAOYSA-N 248.285 4.659 0 40 BJAB C/C=C\c1ccc(OCCCCCC)c(OC)c1 299888225 ARZVOANSIGANES-UITAMQMPSA-N 248.366 4.687 0 40 BJAB CC(C)[C@@H](Sc1ccccc1)c1ccoc1 1403537 VCYXFJHMGUKGLQ-CQSZACIVSA-N 232.348 4.769 0 40 BJAB c1csc(-c2csc(-c3ccsc3)n2)c1 8102519 SBRGRWHKOGUCOE-UHFFFAOYSA-N 249.385 4.600 0 40 BJAB Cc1ccccc1/C1=C\CCCCCC1 104130237 IHLCKLQZIFNREZ-UVTDQMKNSA-N 200.325 4.733 0 40 BJAB CC[C@@]1(C)CC(C)(C)c2cc(C(C)=O)c(C)cc21 2042174 NQXFXENYKCAHND-KRWDZBQOSA-N 244.378 4.547 0 40 BJAB Cc1cc(C)c(-c2csc(C3CC3)n2)cc1C 84077118 LQJKUZFRTNGULE-UHFFFAOYSA-N 243.375 4.613 0 40 BJAB Fc1ccc(-c2cc3ccccc3o2)c(Cl)c1 216943843 LMVIAMKKBVRICO-UHFFFAOYSA-N 246.668 4.892 0 40 BJAB C[C@H]1C[C@@H](C)Cc2[nH]c3ccc(Cl)cc3c21 83728650 NZHBTDNSUPKGEA-BDAKNGLRSA-N 233.742 4.507 0 40 BJAB ClC(Cl)=C(Cl)Sc1ccccc1 1581470 CRLRIBPCCKJLNU-UHFFFAOYSA-N 239.554 4.622 0 40 BJAB CCC(CC)C(=O)c1cc(Cl)ccc1Cl 37378181 ITOMSWQHIYJNRJ-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CCCCCCc1cccc(Br)c1 72283202 HZUVRCRPECDFAT-UHFFFAOYSA-N 241.172 4.572 0 40 BJAB Cc1ccc(SCc2ccccc2Cl)cc1 58835185 ISQXHUNXRJOMMH-UHFFFAOYSA-N 248.778 4.941 0 40 BJAB Cc1cccc2cc(-c3ccccc3)ccc12 71256567 YUARMQUUQOPSND-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB CCCCCCSc1ccc(S)cc1 95731477 JHYSBFUBEQYENM-UHFFFAOYSA-N 226.410 4.648 0 40 BJAB CC1=CC[C@@]2(C)CCCC(C)(C)[C@@]23C[C@H]13 101477768 WXQGPFZDVCRBME-YUELXQCFSA-N 204.357 4.559 0 40 BJAB CCCC1CCC(C2CCC(OC)CC2)CC1 32225528 JMOYCPSDEMHCFG-UHFFFAOYSA-N 238.415 4.798 0 40 BJAB Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1 36942779 OZRQPMWIGRBZSO-ZDUSSCGKSA-N 232.367 4.640 0 40 BJAB CCCCCC(=O)c1ccc(CCCC)cc1 36940910 WXWYZARNVHIUSO-UHFFFAOYSA-N 232.367 4.792 0 40 BJAB CCCCCC(=O)c1ccc(Cl)c(Cl)c1 37377427 BGBWPENBUQVNSY-UHFFFAOYSA-N 245.149 4.756 0 40 BJAB CCCC[C@H](CC)[C@@H](CO)c1cc(C)ccc1C 1697153 WPLDHVCCZONQIH-DOTOQJQBSA-N 248.410 4.596 0 40 BJAB Cc1cc2sc3ccccc3c2cc1C 2558910 KEIKATUAMBEIQN-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB c1ccc([C@H]2CCC[C@@H]2c2ccccc2)cc1 1556179 IFSVFGWMGAXREN-IAGOWNOFSA-N 222.331 4.738 0 40 BJAB Clc1ccc(-c2cccc(Cl)c2)cc1 2010385 CJDNEKOMKXLSBN-UHFFFAOYSA-N 223.102 4.660 0 40 BJAB Cc1cc(Oc2cccc3ccccc23)ccc1N 14630890 WFBOCYPEZYGXLD-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB CCSc1ccc(C(=O)C2CCCCC2)cc1 82721813 SHEXYGLRCDKAMB-UHFFFAOYSA-N 248.391 4.562 0 40 BJAB C=Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1 575359074 QSZOEXCHAADHBJ-ZDUSSCGKSA-N 244.378 4.975 0 40 BJAB C/C(=C(\C)c1ccccc1)c1ccccc1 3123872 ATYQGOFMEQUNMJ-YPKPFQOOSA-N 208.304 4.637 0 40 BJAB Cc1ccsc1C(=O)C[C@@H](C)CC(C)(C)C 71126409 GRVQTBWTFVDDJV-SNVBAGLBSA-N 238.396 4.702 0 40 BJAB CCCCC(O)(CCCC)C(CC)CC 1702393 OZBVCBFQEFLUJQ-UHFFFAOYSA-N 214.393 4.534 0 40 BJAB CC(C)(C)CC(=O)c1cc(Cl)ccc1Cl 2514167 IVUFWCCIUHRWHK-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CC(C)c1cc(C(C)C)c(Cl)c(Cl)c1O 1690835 NIOJGSGFABASGJ-UHFFFAOYSA-N 247.165 4.946 0 40 BJAB Fc1ccc(/C=C/c2ccc3ccccc3n2)cc1 5127919 DXZWCRGXCIYTII-YRNVUSSQSA-N 249.288 4.544 0 40 BJAB Cc1ccc(-c2cc3ccc(C)cn3c2)c(C)c1 5542405 AJKICUZSPORARQ-UHFFFAOYSA-N 235.330 4.532 0 40 BJAB CCc1ccccc1C(=O)C[C@H](C)CC(C)(C)C 311130533 ZWFZEXCDMSAJFX-ZDUSSCGKSA-N 246.394 4.894 0 40 BJAB CC(C)=CCC/C(C)=C/CC(C)(C)CN(C)C 2139526 WKEGNKOFLJKAJS-RVDMUPIBSA-N 237.431 4.657 0 40 BJAB biogenic CCCC[C@H](CC)C(=O)c1ccc(Cl)cc1 36941672 PEXAXHVAKQHQDG-NSHDSACASA-N 238.758 4.739 0 40 BJAB CC1=CC(C)(C)Nc2c(Cl)cc(Cl)cc21 199798143 IEBJLTXWDPWCRD-UHFFFAOYSA-N 242.149 4.601 0 40 BJAB CCC1=Cc2cccc(-c3ccccc3)c2C1 78921684 WJTHSRTZOOWAEG-UHFFFAOYSA-N 220.315 4.703 0 40 BJAB Cc1ccc([C@H](C)Nc2cc(C)ccc2F)cc1 20471784 SOFJRHWETABJOK-ZDUSSCGKSA-N 243.325 4.616 0 40 BJAB in-vitro CC(C)(C)C1c2ccccc2Nc2ccccc21 33802617 QKNGFBASCBBOCD-UHFFFAOYSA-N 237.346 4.922 0 40 BJAB CCCCC(=O)c1ccc(C)c2ccccc12 79904091 GRWBWXSBVMDXJE-UHFFFAOYSA-N 226.319 4.521 0 40 BJAB Cc1cc(C)cc(Cc2c(C)cc(C)cc2C)c1 50063379 LZNZMAZSWVVEBS-UHFFFAOYSA-N 238.374 4.820 0 40 BJAB CCCC[C@@H](CC)CC[C@@H](CC(C)C)OC=O 1583980 XDXHHOQZLIEZKB-CABCVRRESA-N 242.403 4.571 0 40 BJAB C/C=C(\C)n1c2ccccc2c2ccccc21 2119002 JGLAFFHWKBXNNT-KGVSQERTSA-N 221.303 4.675 0 40 BJAB biogenic CCc1cc(C(=O)CC(C)(C)C)ccc1Cl 382716595 KVMKMTKEQCURDF-UHFFFAOYSA-N 238.758 4.521 0 40 BJAB CC(C)(C)CC(C)(C)c1ccc(O)c(Cl)c1 1700235 CLYCAZNGUGDEBH-UHFFFAOYSA-N 240.774 4.759 0 40 BJAB Cc1ccccc1C(=O)C[C@@H](C)CC(C)(C)C 164128742 FZWYBCUEADBXNS-GFCCVEGCSA-N 232.367 4.640 0 40 BJAB CCC[C@@H](C)C(=O)c1c(Cl)cccc1Cl 233272098 DVCIOCXFZWQGBA-MRVPVSSYSA-N 245.149 4.612 0 40 BJAB CCC[C@H](C)[C@@H]1C[C@H]([C@H](C)CCC)CCC1=O 4692399 FFMHNUHBTOFXBL-BARDWOONSA-N 238.415 4.844 0 40 BJAB COc1cc(-c2ccccc2)cc2ccccc12 34414515 ZSVQZRXRRNZACA-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CC1(C)[C@H]2CC[C@]1(C)[C@@H](C1=CCCCC1)C2 2444169 MPMBOJLEPILIMV-SQWLQELKSA-N 218.384 4.949 0 40 BJAB CC[C@H](C)CCCCCCCCCC(=O)O 4556962 JIPTZBYHWFNYFB-ZDUSSCGKSA-N 228.376 4.628 0 40 BJAB biogenic CCCCOC(c1ccccc1)c1ccccc1 1600079 OPTKPWZSFJTLKB-UHFFFAOYSA-N 240.346 4.593 0 40 BJAB Cc1cccc2c1NC1(CCCCC1)C[C@@H]2C 3903701 XITNOACWHVWOHL-ZDUSSCGKSA-N 229.367 4.617 0 40 BJAB biogenic S=c1scc(C2CCCCC2)s1 9691676 GLQWJCWXECXISS-UHFFFAOYSA-N 216.396 4.587 0 40 BJAB Clc1ccc(Nc2ccccc2)c(Cl)c1 38844782 WRQKGHMNRXSQFK-UHFFFAOYSA-N 238.117 4.737 0 40 BJAB Fc1ccc(Nc2ccc3ccccc3c2)cc1 1682847 VYNBKDWROHXRAR-UHFFFAOYSA-N 237.277 4.723 0 40 BJAB COc1ccc2ccccc2c1-c1ccccc1 71256793 TZGKWDUHXIFYHI-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB C[C@@H](/C=C/c1ccccc1)c1ccccc1 1712861 GNQWHYWLSGTMSL-FNDVETGQSA-N 208.304 4.504 0 40 BJAB Clc1ccc2c(c1)C=Cc1ccccc1S2 346253 LOVVGMSLLUKPKJ-UHFFFAOYSA-N 244.746 4.975 0 40 BJAB CCCC1CCC(c2ccc(C(C)=O)cc2)CC1 1504252 UWGGZNZTKLZDNU-UHFFFAOYSA-N 244.378 4.963 0 40 BJAB Clc1ccc(-c2cc3ccccc3o2)cc1 4660216 PRWRIKBNUNAGTF-UHFFFAOYSA-N 228.678 4.753 0 40 BJAB Cc1cc([C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)ccc1O 100787916 IPMPHMRYTZWESP-VBQJREDUSA-N 244.378 4.630 0 40 BJAB C[C@@]12CCCCC1=Nc1ccc3ccccc3c12 4990940 HFFQJHXLAOLEHU-QGZVFWFLSA-N 235.330 4.758 0 40 BJAB C[Si](C)(C)[C@H]1CC[C@H]([Si](C)(C)C)C1 197125500 PQMFBISRIZQWMJ-QWRGUYRKSA-N 214.501 4.587 0 40 BJAB CC(C)(C1CCCCC1)[C@H]1CCCC(=O)CC1 2239442 JYVKHLYYEOHGRI-AWEZNQCLSA-N 236.399 4.742 0 40 BJAB CCCCCn1c2ccccc2c2ccccc21 4661225 DENPZUCLJCPHNI-UHFFFAOYSA-N 237.346 4.985 0 40 BJAB COc1cc2c(Cl)cccc2c2sccc12 85389206 OWQJGXPYCOCPDH-UHFFFAOYSA-N 248.734 4.717 0 40 BJAB COc1cccc2cc(-c3ccccc3)ccc12 71256716 HHKAQGICEPLNJM-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CCc1c(C)c2ccccc2n1-c1ccccc1 20064309 RKGZLRRYUSFHON-UHFFFAOYSA-N 235.330 4.501 0 40 BJAB CCC[C@H](C)[C@H]1CCC(=O)[C@H]([C@@H](C)CCC)C1 4692403 FFMHNUHBTOFXBL-AJNGGQMLSA-N 238.415 4.844 0 40 BJAB CCC(C)(C)C(=O)c1ccc(Cl)c(Cl)c1 2514215 QQRKBQKCRJZYAM-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB Cc1cc(C)c(Sc2ccccc2)c(C)c1 21303120 IOVNMGMCDITBSD-UHFFFAOYSA-N 228.360 4.763 0 40 BJAB CCOC1CCCCCCCCCCC1 44135075 FDNPVQXLGFNHGX-UHFFFAOYSA-N 212.377 4.696 0 40 BJAB Cc1ccc(-c2nc3c(C)cccc3s2)cc1 45946721 FGNPFPMTHYOJNU-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB CSc1ccc(SCCC(C)C)cc1 95740085 LOPGYPKEZQHQTO-UHFFFAOYSA-N 226.410 4.547 0 40 BJAB CC(C)(C)c1ccc(S)c(C(C)(C)C)c1 32150720 ACJAQOIIEMFTGS-UHFFFAOYSA-N 222.397 4.570 0 40 BJAB CC(C)(C)Sc1ccc2ccccc2c1 4718843 JGFLSSVJITYCOW-UHFFFAOYSA-N 216.349 4.730 0 40 BJAB C[C@@H](Nc1ccccc1)c1ccc(Cl)s1 35285616 OTHXQTUDSMUNGX-SECBINFHSA-N 237.755 4.575 0 40 BJAB Cc1ccc2c(c1)[C@@H](C)c1cc(C)c(C)cc1N2 1274719 ZCPCLFLLEUTOLM-CYBMUJFWSA-N 237.346 4.821 0 40 BJAB CC(C)CCC[C@H](C)CC[C@H](O)c1ccccc1 3845693 NFFIHZKGQSLXPV-RDJZCZTQSA-N 248.410 4.963 0 40 BJAB biogenic CCC(CC)C(=O)c1cccc(C(C)(C)C)c1 575357420 CNLVQPFXILDJLT-UHFFFAOYSA-N 232.367 4.603 0 40 BJAB CCCCCCC1(C)OCC(CC)(CC)CO1 1682270 HRKNMDHOLDSNDF-UHFFFAOYSA-N 242.403 4.526 0 40 BJAB Clc1cccc(-c2ccccc2Cl)c1 2013355 ZHBBDTRJIVXKEX-UHFFFAOYSA-N 223.102 4.660 0 40 BJAB in-vitro Cc1cccc2ccc(-c3ccccc3)cc12 71256564 KRXPVLVKZQJPKB-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB C1=CC2(CCCCC2)S/C1=N\c1ccccc1 5680904 RJVLPWMQBUUXDY-PEZBUJJGSA-N 243.375 4.723 0 40 BJAB CC(C)c1ccc(-c2nc3ccccc3o2)cc1 16575962 GAAAORVCBLUEKN-UHFFFAOYSA-N 237.302 4.618 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(C)cc1C 36940977 XSAYMOCYNVQUMA-AWEZNQCLSA-N 232.367 4.703 0 40 BJAB Cc1cccc(CSc2ccc(Cl)cc2)c1 58835177 YZNKPLVQAZZKMA-UHFFFAOYSA-N 248.778 4.941 0 40 BJAB FC(F)(F)c1cccc(/C=C/c2ccccc2)c1 54271896 RYVAQRLBGMKGSE-MDZDMXLPSA-N 248.247 4.876 0 40 BJAB C/C=C/c1cc(C)cc(C)c1O[C@@H](C)CC 1702349 FUUAAZPOYMOXJD-CFNZNRNTSA-N 218.340 4.514 0 40 BJAB Cc1ccc(C2=CC=C(c3ccccc3)C2)cc1 1687882 SBTSZWISTFQAHI-UHFFFAOYSA-N 232.326 4.866 0 40 BJAB Cc1scc(-c2csc(C)c2C)c1C 480843 MBSOGQPCBUKDPG-UHFFFAOYSA-N 222.378 4.710 0 40 BJAB CC(C)[C@@H](c1ccc(Cl)cc1)C(F)(F)F 72265652 JLUAYNLQDMKGSU-JTQLQIEISA-N 236.664 4.642 0 40 BJAB CCCC[C@H](CC)C(=O)c1cccc(Cl)c1 167848174 RFIOBIROSAEGEU-NSHDSACASA-N 238.758 4.739 0 40 BJAB CCCCc1ccc(-c2ccc(S)cc2)cc1 15441833 AOOWOXHZADCSDT-UHFFFAOYSA-N 242.387 4.985 0 40 BJAB CCCCCC[C@](F)(Cl)C(F)(F)Cl 71790042 RICKPCMLOQNFRL-SSDOTTSWSA-N 237.092 4.693 0 40 BJAB Cc1ccc(-c2cccc3ccccc23)cc1 2077531 JTZVTVSSLYYVAM-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB CC(C)CCC[C@@H](C)CCC[C@@H](C)CCO 5758667 HDPUXESLSOZSIB-HUUCEWRRSA-N 228.420 4.638 0 40 BJAB biogenic,in-vitro CC[C@H](C)CCCCCCCCCC(=O)OC 4556974 KXVISLMYSJMHMJ-AWEZNQCLSA-N 242.403 4.716 0 40 BJAB biogenic CC1=NC(C)(C)[C@H](C)c2c1ccc1ccccc21 971689 IJKSFQSCURXWCO-LLVKDONJSA-N 237.346 4.545 0 40 BJAB C1C[C@H]2CC[C@@H]3CCC[C@@H]4CC[C@H](C1)C2C34 54962218 BYBPEZLZCGOWIS-KJKRZNOVSA-N 218.384 4.639 0 40 BJAB Clc1ccc(/C=C\c2ccccc2)cc1 81978272 TTYKTMUIQGPMMH-SREVYHEPSA-N 214.695 4.510 0 40 BJAB CC(C)(C)c1ccc(C(=O)C2CCCCC2)cc1 11631685 RKZPVNLZPJLZFH-UHFFFAOYSA-N 244.378 4.747 0 40 BJAB Cc1ccc2c(c1)Sc1ccc(C)cc1S2 1690 AHXDSVSZEZHDLV-UHFFFAOYSA-N 244.384 4.919 0 40 BJAB in-man C[C@@H]1CC2(CCCCC2)N[C@H](C)c2ccccc21 1322936 MLKXKMPAUIUUOA-ZIAGYGMSSA-N 243.394 4.547 0 40 BJAB biogenic CCCCc1ccc(C(=O)C(C)(C)CC)cc1 110171645 RBHPCUFPBYOBHM-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB Cc1c(-c2ccccc2)c2cccc3c2n1CCC3 6369979 UVMIMPGBDSCRNI-UHFFFAOYSA-N 247.341 4.563 0 40 BJAB Cc1ccc(-c2ccc3cc(C)ccc3n2)cc1 20096298 FOYCGSNJSPRGFB-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB c1ccc([C@@H]2O[C@@H]3CCCCCC[C@H]3S2)cc1 5947725 VYPDVTOQVKFMNA-RBSFLKMASA-N 248.391 4.540 0 40 BJAB Cc1cc(C)c(NCC2CCCCC2)c(C)c1 19737714 FBNUOAVWSKGPMP-UHFFFAOYSA-N 231.383 4.604 0 40 BJAB CSCCCCCCCCCCSC 1568272 JVLHSHUUJRICTH-UHFFFAOYSA-N 234.474 4.833 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(F)cc1C 165334991 PRHWSJLDXRPJPN-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB c1ccc(N(c2ccccc2)c2ccccn2)cc1 25490383 YKNDJWVBAAZMDC-UHFFFAOYSA-N 246.313 4.551 0 40 BJAB CC(=O)[C@@H]1CCC(C)=CCCC=C(C)CC=C1C 256081132 XVILRJBIOPPCNB-QGZVFWFLSA-N 246.394 4.995 0 40 BJAB C=Cc1ccc(C(=O)C(CCC)CCC)cc1 575359199 YZWHYDGPNJYWJF-UHFFFAOYSA-N 230.351 4.729 0 40 BJAB Clc1ccc(CSCc2ccccc2)cc1 137397379 GTGINHXSBJDSGK-UHFFFAOYSA-N 248.778 4.773 0 40 BJAB C1=C2[C@H](CCC1)C1(CCCC1)O[C@H]1CCCC[C@H]21 2090232 FAEPWJYGQVWDIC-PMPSAXMXSA-N 246.394 4.615 0 40 BJAB biogenic CCCCCc1ccc(C(=O)C(C)(C)C)cc1 201698477 PJJBJBSAOOYRBK-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB CC(C)(C)c1ccc(-c2cc3ccccn3c2)cc1 1265316 AVMRHSYKBVOOCS-UHFFFAOYSA-N 249.357 4.904 0 40 BJAB Clc1ccc2oc(-c3ccccc3)cc2c1 32255380 VFMHROFKHVJMRD-UHFFFAOYSA-N 228.678 4.753 0 40 BJAB CCCC[C@@H](CC)C(=O)c1cc(F)ccc1C 165306435 JSTJVWCOSHEZGR-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB c1ccc2c(c1)sc1ccc3c(c12)CCC3 993481 CVGKFOGZQILJMC-UHFFFAOYSA-N 224.328 4.543 0 40 BJAB Cc1ccc2[nH]c(-c3cccc(Cl)c3)cc2c1 1519600 ZSLNCESMESWHCS-UHFFFAOYSA-N 241.721 4.797 0 40 BJAB C=Cc1ccccc1-c1ccccc1C=C 2077530 AWJRNSCCZLNMTE-UHFFFAOYSA-N 206.288 4.640 0 40 BJAB CC[C@@H](C)c1ccccc1NC(=O)CC(C)(C)C 59014177 WXIPMTPPYRZYPA-GFCCVEGCSA-N 247.382 4.575 0 40 BJAB CCc1c(C)c2ccccc2n1Cc1ccccc1 2297401 ZJMXWEZNMKLPOT-UHFFFAOYSA-N 249.357 4.560 0 40 BJAB CCCCP(=O)(C(C)(C)C)C(C)(C)C 953014498 IWHJLKCSKICKDX-UHFFFAOYSA-N 218.321 4.747 0 40 BJAB CCC(=O)c1ccc(-c2ccc(C)cc2)cc1C 2297735885 LZKUSNNQDNANBL-UHFFFAOYSA-N 238.330 4.563 0 40 BJAB Cc1cc(Cl)c2c(Cl)ccc(Cl)c2n1 1701476 POBBQROTQXLRNH-UHFFFAOYSA-N 246.524 4.503 0 40 BJAB CC1=N[C@]2(C)CCCC[C@H]2c2c(C)ccc(C)c21 4753875 QMHZSZREDKYWKJ-WMLDXEAASA-N 241.378 4.542 0 40 BJAB Cc1cc2c3c(cccc3c1)-c1ccccc1-2 2009997 VVRCMNWZFPMXQZ-UHFFFAOYSA-N 216.283 4.796 0 40 BJAB in-vitro Cc1ccc2c(c1C)NC1(CCCCC1)C[C@@H]2C 3999508 DJMPXOKQNRUHOT-ZDUSSCGKSA-N 243.394 4.925 0 40 BJAB biogenic ClC(Cl)=C(Cl)c1ccc(Cl)cc1 162800 KQRVRRKQNVBFMN-UHFFFAOYSA-N 241.932 4.683 0 40 BJAB Cc1cc([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)ccc1O 100473341 IPMPHMRYTZWESP-JKIFEVAISA-N 244.378 4.630 0 40 BJAB biogenic C=Cc1ccc(C(=O)[C@@H](CC)CCCC)cc1 575359037 PDFBIHVHCMGKGL-AWEZNQCLSA-N 230.351 4.729 0 40 BJAB CCCCc1c(C)[nH]c2ccc(C)cc2c1=S 6078034 LPFZPGVOILWGDT-UHFFFAOYSA-N 245.391 4.857 0 40 BJAB C[C@H]1CC2(CCCCC2)N[C@H](C)c2ccccc21 1322935 MLKXKMPAUIUUOA-UONOGXRCSA-N 243.394 4.547 0 40 BJAB biogenic CCC(C)(C)C(=O)c1csc2ccccc12 54402106 FUGIQRZAVILNMP-UHFFFAOYSA-N 232.348 4.520 0 40 BJAB CCCC[C@@H](CC)C(O)(CCC)CCC 1696910 RCRJHXMKTSEIPR-CYBMUJFWSA-N 214.393 4.534 0 40 BJAB Cc1ccc(-c2ccc(Cl)cc2Cl)o1 62719886 WZYKTXJUFPZVFV-UHFFFAOYSA-N 227.090 4.562 0 40 BJAB O=C(CCC1CCCC1)c1ccc(Cl)s1 34976859 WIXHIIOGZSTXQR-UHFFFAOYSA-N 242.771 4.555 0 40 BJAB c1csc(-c2ccc3ccccc3c2)c1 1009611 LJLVEEXIZQMBSB-UHFFFAOYSA-N 210.301 4.568 0 40 BJAB CCc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1 229263550 VUIUDNHZFJWYCG-ZDUSSCGKSA-N 246.394 4.894 0 40 BJAB CC(C)(C)Oc1ccc2c(Cl)csc2c1 228925718 UTXDGVTZXXHAFM-UHFFFAOYSA-N 240.755 4.732 0 40 BJAB COc1ccc2c(-c3ccccc3)cccc2c1 71256607 NHBDORANEGBEIV-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CCCCC1CCC(C2CCC(=O)CC2)CC1 16639470 LDUYZTOYURUHIX-UHFFFAOYSA-N 236.399 4.742 0 40 BJAB Clc1csc2c1ccc1ccccc12 22114906 CBCASWYSKUTLPB-UHFFFAOYSA-N 218.708 4.708 0 40 BJAB CCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O 1648234 BNCIXFRSNPPDBZ-UHFFFAOYSA-N 234.383 4.550 0 40 BJAB Cc1cccc(Oc2cc(C)nc3ccccc23)c1 5009316 DIQJJBOIVCMENB-UHFFFAOYSA-N 249.313 4.644 0 40 BJAB C[C@@H](O)CC1CCCCCCCCCCC1 5003797 VFIKQKFHXUTHLB-CQSZACIVSA-N 226.404 4.678 0 40 BJAB Cc1cc(C)c(O)c(CCCCCC(C)C)c1 2575233 JTOOCBHWULMDHW-UHFFFAOYSA-N 234.383 4.768 0 40 BJAB c1ccc2c3c([nH]c2c1)CCC1(CCCCC1)C3 2090503 KDNZCZBFBIXRFP-UHFFFAOYSA-N 239.362 4.607 0 40 BJAB biogenic CCC(C)(C)C(=O)c1cc(C)c(Cl)c(C)c1 382687064 GGOGYQMQFYCHRS-UHFFFAOYSA-N 238.758 4.576 0 40 BJAB CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C 36940152 MPQPCPCXHSAQIU-UHFFFAOYSA-N 232.367 4.602 0 40 BJAB CCC[C@H](C)C(=O)c1cccc(Cl)c1Cl 168141706 QIDJGPVKXXUUET-QMMMGPOBSA-N 245.149 4.612 0 40 BJAB Cc1ccc(/C=C\c2c(F)cccc2Cl)cc1 71790023 AKBITDYLEKWRTF-KTKRTIGZSA-N 246.712 4.958 0 40 BJAB CC[C@H](C)C[C@@H](O)C[C@H](C)CCCC(C)C 299803504 URAKZVNVPAFDIT-RRFJBIMHSA-N 228.420 4.636 0 40 BJAB C[C@@H]1NC2(CCCCC2)C[C@@H](C)c2ccccc21 1322934 MLKXKMPAUIUUOA-KGLIPLIRSA-N 243.394 4.547 0 40 BJAB biogenic C1C[C@H]2CC[C@@H]3CCC[C@H]4CC[C@H](C1)C2C34 54962220 BYBPEZLZCGOWIS-WDIQJBNESA-N 218.384 4.639 0 40 BJAB CCC(CC)C(=O)c1cc(C)c(Cl)c(C)c1 382684279 DIFWQCZBYCRQAX-UHFFFAOYSA-N 238.758 4.576 0 40 BJAB CC(C)=CCC(C)(C)CNc1ccc(C)cc1 3175726 OYRRBICTGNASMP-UHFFFAOYSA-N 231.383 4.789 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(Cl)s1 36943093 AOWIIEYOMDGGRH-VIFPVBQESA-N 244.787 4.801 0 40 BJAB CCCC(CCC)C(=O)c1ccc(F)c(C)c1 211915716 HENAKCYRCCKXLR-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB CCc1ccc2c(c1)[C@@](C)(CC)CC[C@@H]2C 104324925 WCJUQEWVNNNETG-LRDDRELGSA-N 216.368 4.814 0 40 BJAB CC[Si](C=C1CCCCC1)(CC)CC 195779892 LIYFAVOXXSCEHH-UHFFFAOYSA-N 210.437 4.925 0 40 BJAB Clc1cc(Cl)c2c(c1)oc1ccccc12 5935064 VKIBKEFGJSPRJC-UHFFFAOYSA-N 237.085 4.893 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(CC(C)C)cc1 36941266 QTSIQVVQHBRWAS-ZDUSSCGKSA-N 232.367 4.504 0 40 BJAB CCc1ccc2c(c1)[C@](C)(CC)CC[C@@H]2C 1747537 WCJUQEWVNNNETG-BLLLJJGKSA-N 216.368 4.814 0 40 BJAB c1ccc2cc(NCC3CCCCC3)ccc2c1 35140474 OFBWAVPICMXVJE-UHFFFAOYSA-N 239.362 4.832 0 40 BJAB Cc1ccccc1-c1cc(C)c2ccccc2n1 5701313 OVEWOSYWFUGPCH-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB Brc1sccc1C1CCCCC1 72191881 PQFJXHGQCXKIAA-UHFFFAOYSA-N 245.185 4.558 0 40 BJAB in-vitro CC(C)c1ccccc1-c1cccc(S)c1 95728368 UTTDFKMQRMFMGL-UHFFFAOYSA-N 228.360 4.766 0 40 BJAB Cc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1C 165223273 GUAWDVPBFFJRGN-LBPRGKRZSA-N 246.394 4.949 0 40 BJAB C1=C2[C@H]3CCCC[C@H]3OC3(CCCC3)[C@@H]2CCC1 2090230 FAEPWJYGQVWDIC-BZUAXINKSA-N 246.394 4.615 0 40 BJAB biogenic CCCCCC[C@@](F)(Cl)C(F)(F)Cl 2530840 RICKPCMLOQNFRL-ZETCQYMHSA-N 237.092 4.693 0 40 BJAB Cc1ccc(C2C3CC4CC(C3)CC2C4)cc1C 50073173 FECFROYZQGWDFY-UHFFFAOYSA-N 240.390 4.843 0 40 BJAB CC(C)c1ccc2oc(-c3ccccc3)nc2c1 62532464 OTUNCUKWRISGEK-UHFFFAOYSA-N 237.302 4.618 0 40 BJAB CCc1ccc(NCc2ccc(Cl)cc2)cc1 517089 HSRYYHPKJNHVLN-UHFFFAOYSA-N 245.753 4.515 0 40 BJAB CC[C@@H](Sc1ccccc1)c1ccoc1 1403541 MUVDGBWRJPZAAO-CYBMUJFWSA-N 218.321 4.523 0 40 BJAB C[C@H](/C=C\c1ccccc1)c1ccccc1 104179611 GNQWHYWLSGTMSL-WUFNSSIPSA-N 208.304 4.504 0 40 BJAB Cc1coc2cc3oc(=S)cc(C)c3cc12 8765009 LDYJVHBJSSVERM-UHFFFAOYSA-N 230.288 4.525 0 40 BJAB biogenic CC[Si](CC)(CC)N[Si](CC)(CC)CC 195921038 APDDLLVYBXGBRF-UHFFFAOYSA-N 245.559 4.586 0 40 BJAB Fc1ccc2c3c(cccc13)-c1ccccc1-2 1687562 HRHXURLOJRZDNK-UHFFFAOYSA-N 220.246 4.626 0 40 BJAB CCCCCCOC[C@H](CC)CCCC 81126517 GHELFJAOGDOBQK-CQSZACIVSA-N 214.393 4.800 0 40 BJAB CCCCCCC(=O)c1cc(Cl)ccc1C 95916602 GAPBFQLYUNCMBN-UHFFFAOYSA-N 238.758 4.802 0 40 BJAB c1ccc([C@H]2O[C@@H]3CCCCCC[C@@H]3S2)cc1 5947875 VYPDVTOQVKFMNA-ILXRZTDVSA-N 248.391 4.540 0 40 BJAB CC(C)[C@@H]1CC[C@@H](C(C)C)P1C1C=CC=C1 98074352 WNHCTFOUCLLPLV-GJZGRUSLSA-N 236.339 4.806 0 40 BJAB CC1=C2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C 56874634 RTBLDXVIGWSICW-TYNCELHUSA-N 204.357 4.559 0 40 BJAB endogenous,in-man Oc1c(Cl)c(Cl)c(Cl)c2ccccc12 134831 RAJCVPYIEXLJLN-UHFFFAOYSA-N 247.508 4.506 0 40 BJAB Cc1ccc2cccc3c2c1-c1ccccc1-3 2558821 XTJQJDCUHJRGCX-UHFFFAOYSA-N 216.283 4.796 0 40 BJAB CCc1ccc(-c2nc3ccccc3s2)cc1 16162088 XOWDLFMSCSZBEP-UHFFFAOYSA-N 239.343 4.526 0 40 BJAB CCc1ccc2c(c1)Sc1ccccc1S2 71260630 KYXPHQJRLKJHMU-UHFFFAOYSA-N 244.384 4.865 0 40 BJAB FC(F)c1ccc(-c2ccc(Cl)cc2)o1 1857793740 APNOYHFBRSITDO-UHFFFAOYSA-N 228.625 4.538 0 40 BJAB CC1(C)CC[C@@]2(C)C[C@@H](C1)N(C1CCCCC1)C2 6257616 NUKHAUWBOOVTMT-WBVHZDCISA-N 249.442 4.610 0 40 BJAB CC/C(=C/c1ccc(Cl)cc1)c1ccncc1 13284105 AOAIMWZHKDELLZ-QBFSEMIESA-N 243.737 4.686 0 40 BJAB Cc1cc(/C=C/c2ccccc2)nc2ccccc12 5125443 MPMZSHBASKBPKF-VAWYXSNFSA-N 245.325 4.714 0 40 BJAB C[C@H]1CC1([C@@H]1C=CCCC1)[C@H]1C=CCCC1 104216040 YLBKOQBFLVCUOF-LSVZVQIISA-N 216.368 4.725 0 40 BJAB Cc1cccc(C[C@@H](C)c2cccc(C)c2)c1 54962138 GKWAFQGIEYZXOK-OAHLLOKOSA-N 224.347 4.650 0 40 BJAB CCN1c2ccccc2Sc2ccc(C)cc21 68601983 BCHXFXJKEGLUCJ-UHFFFAOYSA-N 241.359 4.618 0 40 BJAB CC1=Cc2cccc(-c3cc(C)cc(C)c3)c2C1 164713744 SCABESNRKBHSQM-UHFFFAOYSA-N 234.342 4.930 0 40 BJAB CCc1ccc(CNc2ccc(Cl)cc2)cc1 6543405 FEDNWDLSPLPTTO-UHFFFAOYSA-N 245.753 4.515 0 40 BJAB CC1=Nc2cc(Cl)ccc2Oc2ccccc21 6692202 REKAIDBIZIWUGY-UHFFFAOYSA-N 243.693 4.586 0 40 BJAB CCCCCCC(=O)Nc1c(C)cc(C)cc1C 6041960 YSBWKGYDWGUNMM-UHFFFAOYSA-N 247.382 4.521 0 40 BJAB CCC[C@H](N)c1ccc(C2CCCCC2)cc1 21505630 NSBSRWPRIJKWJW-INIZCTEOSA-N 231.383 4.534 0 40 BJAB Cc1cc(C)c2c(c1)CCc1cc(C)cc(C)c1-2 104149762 WVOZOFPADBGKPC-UHFFFAOYSA-N 236.358 4.686 0 40 BJAB CCCCCc1ccc(-c2ccc(F)cc2)nc1 2267601 HRBIUWFGYDSHFN-UHFFFAOYSA-N 243.325 4.620 0 40 BJAB CCCC(CCC)C(=O)c1ccc(C)c(F)c1 224075978 GHUQPSUSCBBECT-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB Cc1cccc(/C=C/C=C/c2ccccc2)c1 2077581 BVHLLBTYUZJUOJ-YDWXAUTNSA-N 220.315 4.722 0 40 BJAB CC(C)c1ccccc1-c1ccc(S)cc1 95728366 GUEYPFVEOLNTQT-UHFFFAOYSA-N 228.360 4.766 0 40 BJAB CCCC[C@H](CC)C(=O)c1cccc(CC)c1 229261252 VTDBLCUMIKSHTP-AWEZNQCLSA-N 232.367 4.648 0 40 BJAB CCCCC1CCC(c2ccc(O)cc2)CC1 2568195 SJXVTMAQPHVBEG-UHFFFAOYSA-N 232.367 4.856 0 40 BJAB CCCCCCC(=O)c1ccc(Cl)c(F)c1 95916291 XJGVAQQFBMOZKS-UHFFFAOYSA-N 242.721 4.632 0 40 BJAB Cc1cccc(NCc2cccc(Cl)c2)c1C 8415224 MDTHIPUFQRDMCJ-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB CC(C)c1cccc(-c2ccc(S)cc2)c1 95728359 TWVYKUXEJAUYKL-UHFFFAOYSA-N 228.360 4.766 0 40 BJAB COc1cccc2c(-c3ccccc3)cccc12 36405769 HFQIAVUZNKKUHF-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB Cc1ccc2sc3c(C)cc(C)cc3c2c1 1842404 FEQHEOIAYXXUHR-UHFFFAOYSA-N 226.344 4.980 0 40 BJAB Oc1c(C2CCCC2)cccc1C1CCCC1 13475035 BMTAWHXOXODJBS-UHFFFAOYSA-N 230.351 4.707 0 40 BJAB Cc1c(C(C)C)cc(C(C)C)c(CN(C)C)c1C 1664084 XVLCISCLZFHRLL-UHFFFAOYSA-N 247.426 4.612 0 40 BJAB CC(C)(C1CCCCC1)[C@@H]1CCCC(=O)CC1 2239444 JYVKHLYYEOHGRI-CQSZACIVSA-N 236.399 4.742 0 40 BJAB Cc1cccc2cc(-c3ccc(Cl)cc3)cn12 5548900 YSJQZHOKMQHYOP-UHFFFAOYSA-N 241.721 4.568 0 40 BJAB CCC(C)(C)C(=O)c1ccc(C)c2ccccc12 79904116 BWXHWBNBVUXXNO-UHFFFAOYSA-N 240.346 4.767 0 40 BJAB Cc1cccc(-c2nc3c(C)cccc3s2)c1 45946717 VVKOECCAOUAPPG-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB C[C@H](CNC(C)(C)CC(C)(C)C)c1ccccc1 10475346 AUAOXZLAYPWETF-CQSZACIVSA-N 247.426 4.595 0 40 BJAB Fc1cccc(-c2cccc(C(F)(F)F)c2)c1 63339337 DMAUQDOSYZUCBP-UHFFFAOYSA-N 240.199 4.512 0 40 BJAB CC(C)c1ccccc1NC1CCCCC1 19982437 CRAWGVMIZFHDLJ-UHFFFAOYSA-N 217.356 4.555 0 40 BJAB in-vitro CCCC(CCC)C(=O)c1cccc(Cl)c1 167851278 UPBZALFCIJYITJ-UHFFFAOYSA-N 238.758 4.739 0 40 BJAB Cc1cc(C(=O)CC(C)(C)C)cc(C)c1Cl 382680355 APJYPIPZGKKTFH-UHFFFAOYSA-N 238.758 4.576 0 40 BJAB Clc1ccccc1-c1nc2ccccc2s1 163326 KVYZTLUBKLUONP-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB COc1ccc(/C=C\c2ccc(Cl)cc2)cc1 17145818 BWZBFCCYRBLCTF-IHWYPQMZSA-N 244.721 4.519 0 40 BJAB CCCC[C@H](CC)CC[C@H](CC(C)C)OC=O 1583983 XDXHHOQZLIEZKB-LSDHHAIUSA-N 242.403 4.571 0 40 BJAB Cc1ccc(CSc2ccc(C)cc2)cc1 58835166 SJJMMMALTYPIOU-UHFFFAOYSA-N 228.360 4.596 0 40 BJAB Cc1cccc(C)c1SCc1ccccc1 1662630 NMZWNQXFEKFFKF-UHFFFAOYSA-N 228.360 4.596 0 40 BJAB CC1=CS/C(=C2/SC=C(C)S2)S1 2512492 KTUWYNVNQFNGBX-BQYQJAHWSA-N 232.420 4.796 0 40 BJAB CC(C)c1ccc(Sc2ccc(N)cc2)cc1 20545895 SIIBXVIBBSAWCM-UHFFFAOYSA-N 243.375 4.543 0 40 BJAB CCCCCCSc1ccccc1S 95731483 MBRVILAEHLNRPA-UHFFFAOYSA-N 226.410 4.648 0 40 BJAB CC(C)=CCC/C(C)=C/C[C@@H](N)C1CCCCC1 225749791 TYKZEBDQWJLYGF-OKACTXMXSA-N 249.442 4.977 0 40 BJAB CCC(C)(C)C(=O)c1ccc(F)c2ccccc12 70372603 KOTAARMXTNMDRV-UHFFFAOYSA-N 244.309 4.598 0 40 BJAB Cc1ccc2c(c1)sc1c(C)cc(C)cc12 2583650 YDWNRDFOOADVGC-UHFFFAOYSA-N 226.344 4.980 0 40 BJAB Cc1cc(Cl)cc2cc(Cl)c(Cl)nc12 95098180 YGGMPWNEFZGYFC-UHFFFAOYSA-N 246.524 4.503 0 40 BJAB CC[C@@H](C)c1ccc(-c2ccc(OC)cc2)cc1 1702360 ORJBXSCMUSXADN-CYBMUJFWSA-N 240.346 4.876 0 40 BJAB Cc1ccc2cccc(-c3ccccc3)c2c1 71256572 AIWHECONTMLQDD-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB Cc1ccc([C@@H]2[C@@H](C)CCC2(C)C)cc1 79669938 JFCIVBSVCAWOLB-JSGCOSHPSA-N 202.341 4.535 0 40 BJAB CCCCCCNc1cccc2ccccc12 4244800 RIKWKOZGGUFCFA-UHFFFAOYSA-N 227.351 4.832 0 40 BJAB Cc1ccc(Oc2ccc3ccccc3c2)c(N)c1 14629658 BUUYFVHUURTKJI-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB Cc1c2noc1CCCCCCCCCCC2 5518952 CDYXZPRLBXOICR-UHFFFAOYSA-N 235.371 4.593 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)cc1 36941670 PEXAXHVAKQHQDG-LLVKDONJSA-N 238.758 4.739 0 40 BJAB CCC(CC)C(=O)Nc1ccccc1[C@H](C)CC 1017023 BDMOUINHJWNCSE-GFCCVEGCSA-N 247.382 4.575 0 40 BJAB c1ccc(-c2cc3ccccn3c3cccc2-3)cc1 1017369 XXXIVJPSSXIDBY-UHFFFAOYSA-N 243.309 4.711 0 40 BJAB CC(C)(C)CC(=O)c1ccc(Cl)c(Cl)c1 2514168 CAFOUHFEDGIZQO-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB Nc1cccc2c1ccc1c3ccccc3ccc21 5162901 OQENBJBTQPIZKA-UHFFFAOYSA-N 243.309 4.728 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(C)cc1C 36940975 XSAYMOCYNVQUMA-CQSZACIVSA-N 232.367 4.703 0 40 BJAB Cc1cc(N)ccc1Oc1cccc2ccccc12 14630581 YSNDKUCPFBMCJL-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB CSc1cccc(SCCC(C)C)c1 95740087 XXBJHWHUBZLFNH-UHFFFAOYSA-N 226.410 4.547 0 40 BJAB CCCCc1ccc(C(=O)[C@H](C)CCC)cc1 36940897 QHHSAULUCKGWTF-CYBMUJFWSA-N 232.367 4.648 0 40 BJAB C1=C2[C@H]3CCCC[C@@H]3OC3(CCCC3)[C@@H]2CCC1 1322663 FAEPWJYGQVWDIC-OAGGEKHMSA-N 246.394 4.615 0 40 BJAB biogenic [C-]#[N+]c1cc(C)ccc1Sc1ccccc1 100501288 DZODKPGYLGREKJ-UHFFFAOYSA-N 225.316 4.697 0 40 BJAB Cc1cccc2c1NC1(CCCCC1)C[C@H]2C 3903702 XITNOACWHVWOHL-CYBMUJFWSA-N 229.367 4.617 0 40 BJAB biogenic CC1=C2C[C@H]3CC[C@H](C)[C@@]2(CC1)C3(C)C 100779500 RTBLDXVIGWSICW-YWPYICTPSA-N 204.357 4.559 0 40 BJAB endogenous,in-man Cc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1 164083880 LZJSESFGDPVJJN-CYBMUJFWSA-N 232.367 4.640 0 40 BJAB CCc1cc(C(=O)C(C)(C)CC)ccc1Cl 382720396 NDVNGDGJYZOBNA-UHFFFAOYSA-N 238.758 4.521 0 40 BJAB Fc1ccc(-c2cccc(C(F)(F)F)c2)cc1 63339336 TVLXLGHHCOPHGL-UHFFFAOYSA-N 240.199 4.512 0 40 BJAB CC(C)CCC[C@@H](C)CC[C@H](O)c1ccccc1 3845692 NFFIHZKGQSLXPV-WBVHZDCISA-N 248.410 4.963 0 40 BJAB biogenic c1ccc2c(-c3cc4ccccn4c3)cccc2c1 5777861 HYCHJAFSWFQXDY-UHFFFAOYSA-N 243.309 4.760 0 40 BJAB CC(C)c1cccc(C(=O)CCC2CCCC2)c1 575358610 WGBIZPKJUKSMQF-UHFFFAOYSA-N 244.378 4.963 0 40 BJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccccc1 35951961 BXDYPFZPBRBYLA-HYVNUMGLSA-N 246.394 4.664 0 40 BJAB CSc1ccccc1C1=CCCCCC1 1715781 XFXQIEYQDSIAIS-UHFFFAOYSA-N 218.365 4.756 0 40 BJAB Cc1cccc(-c2cc(-c3cccc(C)c3)on2)c1 13640885 OXOWNOPXTRRQPX-UHFFFAOYSA-N 249.313 4.625 0 40 BJAB Cc1ccccc1CC12CC3CC(CC(C3)C1)C2 51134250 PNGXDFKTCOJUQD-UHFFFAOYSA-N 240.390 4.754 0 40 BJAB Clc1ccc(C2=CCCc3ccccc32)cc1 1665251 RSYUQIXURNGOID-UHFFFAOYSA-N 240.733 4.718 0 40 BJAB Clc1ccsc1-c1ccc2ccccc2n1 1402282 ZSWGONVZIZGWJN-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB C[C@@H]1Cc2[nH]c3ccc(Cl)cc3c2[C@@H](C)C1 83728647 NZHBTDNSUPKGEA-IUCAKERBSA-N 233.742 4.507 0 40 BJAB C[C@@H]1CC1([C@H]1C=CCCC1)[C@H]1C=CCCC1 104216028 YLBKOQBFLVCUOF-ILXRZTDVSA-N 216.368 4.725 0 40 BJAB CCCC[C@H](CC)C(=O)c1cc(C)cc(F)c1 169043172 GTSKBSMPKGPMNT-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB CCC[C@H](C)C(=O)c1cccc(C(C)(C)C)c1 575357830 UWGMPYNZIAOIJR-LBPRGKRZSA-N 232.367 4.603 0 40 BJAB CC(C)c1ccc([C@@]2(C)CC2(Cl)Cl)cc1 88385 DMFFIGFGLKKHEI-GFCCVEGCSA-N 243.177 4.645 0 40 BJAB CC(C)(C)C1CCC(c2ccc(O)cc2)CC1 138629834 KPCLVSPXEUXINT-UHFFFAOYSA-N 232.367 4.712 0 40 BJAB CCC[C@@H](C)C(=O)c1cc(Cl)ccc1Cl 36961829 KBCCZXHNJQBVOE-MRVPVSSYSA-N 245.149 4.612 0 40 BJAB Cc1ccc(N)c(Oc2ccc3ccccc3c2)c1 14629807 KGDYCVYWOSUUPG-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB CC(C)[C@H](c1ccc(Cl)cc1)C(F)(F)F 72265653 JLUAYNLQDMKGSU-SNVBAGLBSA-N 236.664 4.642 0 40 BJAB c1ccc([C@H]2CC[C@@H](c3ccccc3)C2)cc1 90751104 MZBHEALEHWQDKE-CALCHBBNSA-N 222.331 4.738 0 40 BJAB Cc1ccc(C)c(NCc2ccc(Cl)cc2)c1 20551916 SECUKJSHJNHGFG-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB CCCCCCC(=O)c1cc(C)c(C)cc1C 95917403 GWRGOHVIBPNWKY-UHFFFAOYSA-N 232.367 4.765 0 40 BJAB Cc1sc2c(c1C)-c1c(sc(C)c1C)C2 480896 PBEARLLTJDJEJP-UHFFFAOYSA-N 234.389 4.614 0 40 BJAB Cc1ccc(C2C3CC4CC(C3)CC2C4)cc1 50073176 IHKADZMLGALVBW-UHFFFAOYSA-N 226.363 4.535 0 40 BJAB Cc1ccc2c(c1)sc1c(C)cccc12 2583649 JTASASABTJTWTR-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB CCc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1 37358079 QSCCLIPDJXUUCC-ZDUSSCGKSA-N 246.394 4.894 0 40 BJAB CC1(C)CCC(C)(C)c2cc3c(cc21)C=CC3 90373454 HNLISUVQOFXERR-UHFFFAOYSA-N 226.363 4.605 0 40 BJAB CC1=C(C)[C@H](C(C)C)C=C1Cc1ccccc1 68564423 KCNTXEGHKSPGFU-KRWDZBQOSA-N 226.363 4.778 0 40 BJAB CCC(CC)C(=O)Nc1ccccc1[C@@H](C)CC 1017024 BDMOUINHJWNCSE-LBPRGKRZSA-N 247.382 4.575 0 40 BJAB Cc1ccc2c(c1)Nc1ccc(C)cc1C2(C)C 1669552 HJKHLTFWVJURCY-UHFFFAOYSA-N 237.346 4.686 0 40 BJAB CC1=N[C@@]2(C)CCCC[C@H]2c2c(C)ccc(C)c21 4753872 QMHZSZREDKYWKJ-YOEHRIQHSA-N 241.378 4.542 0 40 BJAB Clc1ccc(C/C=C/c2ccccc2)cc1 1686430 FUXKMXILIPDZQP-QPJJXVBHSA-N 228.722 4.596 0 40 BJAB Cc1ccc(C)c(-c2nc3ccccc3s2)c1 34283373 RUKDAISPPZINMU-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB C=Cc1ccc(-c2ccc(C=C)cc2)cc1 66383320 IYSVFZBXZVPIFA-UHFFFAOYSA-N 206.288 4.640 0 40 BJAB FC(F)(F)[C@@H](c1ccccc1)C1CCCCC1 77011730 CMTQUSAYGXQXLH-ZDUSSCGKSA-N 242.284 4.913 0 40 BJAB CC(C)[C@@H](c1ccc(N)cc1)C1CCCCC1 575423622 PIMKGWLQPKVVQL-MRXNPFEDSA-N 231.383 4.589 0 40 BJAB CCCCc1ccc(-c2ccc(CC)cn2)cc1 8628207 RULZMBOMJGBIQB-UHFFFAOYSA-N 239.362 4.654 0 40 BJAB Cc1ccc(C(=O)C2CCCC2)c2ccccc12 79904119 XKYAHCJPIVUNIC-UHFFFAOYSA-N 238.330 4.521 0 40 BJAB CCC[C@H]1CC[C@H](c2ccc(OC)cc2)CC1 100003322 MDUQZBFHDPNORI-OKILXGFUSA-N 232.367 4.769 0 40 BJAB CCCCCc1ccc(-c2ccc(O)cc2)cc1 26893796 HTSCPVPNXMPNQZ-UHFFFAOYSA-N 240.346 4.792 0 40 BJAB S=c1[nH]c2c(-c3ccccc3)cccc2s1 1555559 GUISIVZZEFLXQH-UHFFFAOYSA-N 243.356 4.626 0 40 BJAB Cc1ccc(C)c(NCc2ccccc2Cl)c1 20559525 AZPDBVWHWVTYMC-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB CC(=O)c1cc(C(C)C)cc(CCC(C)C)c1C 1656099 DEONIQUGQKSVKQ-UHFFFAOYSA-N 246.394 4.910 0 40 BJAB CCCCc1ccc(C(=O)[C@@H](C)CCC)cc1 36940895 QHHSAULUCKGWTF-ZDUSSCGKSA-N 232.367 4.648 0 40 BJAB Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(C)c1 37355208 HKUHZYTXIPOYCC-ZDUSSCGKSA-N 246.394 4.949 0 40 BJAB CCCc1c(-c2ccccc2)n(C)c2ccccc12 90416962 PPQAGRXNKROYIP-UHFFFAOYSA-N 249.357 4.798 0 40 BJAB CCCC[Si](C)(C)N[Si](C)(C)CCCC 195757193 GXGDLEBZHWVDTF-UHFFFAOYSA-N 245.559 4.586 0 40 BJAB Cc1cc([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)ccc1O 2128917 IPMPHMRYTZWESP-KEYYUXOJSA-N 244.378 4.630 0 40 BJAB CC(C)c1ccccc1Sc1ccccc1 5224921 CONQYLAHNNJWHZ-UHFFFAOYSA-N 228.360 4.961 0 40 BJAB Cc1ccc2c(c1)Nc1cc(C)ccc1S2 7468601 DHHKJVSOGHFTLM-UHFFFAOYSA-N 227.332 4.512 0 40 BJAB Cc1ccc(-c2csc(=S)s2)cc1 9691741 ZTXLBTWUKWDHDZ-UHFFFAOYSA-N 224.375 4.515 0 40 BJAB CC(C)c1ccc(COC2CCCCC2)cc1 1697150 LQPBDONKURCZCG-UHFFFAOYSA-N 232.367 4.659 0 40 BJAB Fc1cccc(Cl)c1-c1cc2ccccc2o1 216943882 UFQAUCSFZIBNQQ-UHFFFAOYSA-N 246.668 4.892 0 40 BJAB c1ccc2cc(-c3nc4ccccc4o3)ccc2c1 39278754 XTFVRSDPQJOAQJ-UHFFFAOYSA-N 245.281 4.648 0 40 BJAB C[C@@H]1Cc2[nH]c3ccc(Cl)cc3c2[C@H](C)C1 83728644 NZHBTDNSUPKGEA-DTWKUNHWSA-N 233.742 4.507 0 40 BJAB Cc1ccc(C(=O)CC(C)(C)C)c2ccccc12 79904064 PLDMCCMIYUDDHB-UHFFFAOYSA-N 240.346 4.767 0 40 BJAB CC(C)=CCCC1=CC[C@@H]2C[C@H]1C2(C)C 98175142 LPFHPNZQHBFGFX-ZIAGYGMSSA-N 204.357 4.725 0 40 BJAB C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1F 21044337 ACKNSYTUXPGTCM-SNVBAGLBSA-N 249.716 4.652 0 40 BJAB CCSc1ccc(-c2ccc(F)cc2)cc1 95729650 OJXADDVORCQWGV-UHFFFAOYSA-N 232.323 4.605 0 40 BJAB Clc1ccccc1-c1cc2ccccc2o1 5777147 BEMASEQYTAJAMK-UHFFFAOYSA-N 228.678 4.753 0 40 BJAB CC(=O)[C@@H]1CCC(C)=CCCC(C)=CCC=C1C 267329086 QWAUHUKNKGMBBD-QGZVFWFLSA-N 246.394 4.995 0 40 BJAB Clc1cccc(-c2nc3ccccc3s2)c1 163329 ZWOUFZHDORMXJW-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB c1ccc(-c2coc(-c3ccccc3)c2)cc1 1594675 UQJDIUAEJBVXMV-UHFFFAOYSA-N 220.271 4.614 0 40 BJAB in-vitro CC1=CC(C)(C)Nc2cc(Cl)c(Cl)cc21 199798077 UDZKAQOPTPFVBF-UHFFFAOYSA-N 242.149 4.601 0 40 BJAB CC[C@@H](C)c1ccc(NC(=O)C(C)(C)CC)cc1 373248 DWRSFDHZHMUQAB-GFCCVEGCSA-N 247.382 4.575 0 40 BJAB CCCCCCn1c(CCC)nc2ccccc21 6564474 GSVXCVOIWFTKGT-UHFFFAOYSA-N 244.382 4.569 0 40 BJAB CC(C)c1ccccc1C1CCCCC1 1685160 UOLAMFQXDMTVDS-UHFFFAOYSA-N 202.341 4.858 0 40 BJAB CCCCc1ccc2c(c1)C(C)=CC(C)(C)N2 142976917 PUWYXVIYNCIGES-UHFFFAOYSA-N 229.367 4.637 0 40 BJAB CC(C)(C)[Si](C)(C)N[Si](C)(C)C(C)(C)C 196103787 ZBLRLJUOIRWSCE-UHFFFAOYSA-N 245.559 4.586 0 40 BJAB Cc1ccc(-c2nc3ccccc3s2)cc1C 18051528 IDGQRNQZDNPKJY-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB C[C@H]1CC1([C@H]1C=CCCC1)[C@H]1C=CCCC1 104216033 YLBKOQBFLVCUOF-KKUMJFAQSA-N 216.368 4.725 0 40 BJAB CC(C)c1ccc(Nc2ccccc2)cc1 5314843 HKQBGDOVZRQTMC-UHFFFAOYSA-N 211.308 4.554 0 40 BJAB CCCc1ccc(C(=O)CCC2CCCC2)cc1 37356981 SKYJFDNPLWNCMA-UHFFFAOYSA-N 244.378 4.792 0 40 BJAB Clc1ccnc2ccc(-c3ccccc3)cc12 1724708 SHEUACMUOCOUKG-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB CCC(=O)OC1CCCCCCCCCCC1 32163795 FFBFQWUCOCYWIH-UHFFFAOYSA-N 240.387 4.613 0 40 BJAB Cc1cc2c(c3ccccc13)Cc1ccccc1-2 1597683 DMOYXRNNSMGSHQ-UHFFFAOYSA-N 230.310 4.719 0 40 BJAB Cc1ccc(-c2ccc(C)c3cc(C)oc23)o1 526259 UVQOOQDAYOAGGR-UHFFFAOYSA-N 226.275 4.618 0 40 BJAB biogenic Cc1ccc(/C=C/c2c(F)cccc2Cl)cc1 164156 AKBITDYLEKWRTF-MDZDMXLPSA-N 246.712 4.958 0 40 BJAB CCC(C)(C)C(=O)c1cc(Cl)ccc1Cl 2514214 WFJUJFHEUKJXLV-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CC[C@H](C)C1c2ccccc2-c2ccccc21 78137398 VSXXIQDFOTVYCK-LBPRGKRZSA-N 222.331 4.845 0 40 BJAB Fc1ccc(-c2cc3ccccc3[nH]2)cc1Cl 108661 QNYJRNHACDLRSI-UHFFFAOYSA-N 245.684 4.627 0 40 BJAB CCC(CC)C(=O)c1c(Cl)cccc1Cl 229215518 MKMFBXSSWNIOFK-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB C1C[C@H]2CC[C@@H]3CCC[C@H]4CC[C@H](C1)C2=C34 71785247 GHRTVTPXHFXING-XUXIUFHCSA-N 216.368 4.703 0 40 BJAB C1CCC2=C(C1)[C@@H]1CCCC[C@H]1OC21CCCC1 4024070 NZRPFHBVXDZMGP-GOEBONIOSA-N 246.394 4.759 0 40 BJAB biogenic c1ccc(Oc2cccc3ccccc23)cc1 1669779 DABOOAVTBIRGHP-UHFFFAOYSA-N 220.271 4.632 0 40 BJAB Cc1cc(C(C)(C)C)cc(C(C)(C)C)[s+]1 4173402 XRYSVBKNDPUPPY-UHFFFAOYSA-N 223.405 4.933 0 40 BJAB CCCCCC(=O)c1ccc(OC(C)(C)C)cc1 95916118 NGHWPKYGKDADQJ-UHFFFAOYSA-N 248.366 4.627 0 40 BJAB CCC[C@]1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@@]21c1ccccc1 71785822 SPBNJWFOBROSRP-IECFSIQFSA-N 240.390 4.791 0 40 BJAB CC(C)=C/C=C\c1c(Cl)cccc1Cl 95611658 QIYBJGNKKUCSKJ-UTCJRWHESA-N 227.134 4.973 0 40 BJAB Nc1ccccc1-c1ccc(-c2ccccc2)cc1 38069228 LZCYDNMVXHWZSD-UHFFFAOYSA-N 245.325 4.603 0 40 BJAB CC[C@@H](C)C1c2ccccc2-c2ccccc21 78137395 VSXXIQDFOTVYCK-GFCCVEGCSA-N 222.331 4.845 0 40 BJAB CC(C)[C@H](Sc1ccccc1)c1ccoc1 1403536 VCYXFJHMGUKGLQ-AWEZNQCLSA-N 232.348 4.769 0 40 BJAB Clc1cccc2ccc(-c3ccccc3)nc12 82049627 QQGJUCPERSZNDA-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB CCCCCOc1ccc(-c2ccccc2)cc1 2569860 JOYKGBJTAOKAAD-UHFFFAOYSA-N 240.346 4.923 0 40 BJAB CC1(C)C2=CCCC(C)(C)[C@]23CC[C@@H]1C3 100873206 CQUAYTJDLQBXCQ-ABAIWWIYSA-N 204.357 4.559 0 40 BJAB CCCCCC(=O)Nc1ccccc1[C@@H](C)CC 6264005 MXUAKLDSIDHWIH-ZDUSSCGKSA-N 247.382 4.719 0 40 BJAB CCC[C@H](C)C(=O)c1cc(Cl)cc(Cl)c1 233326471 RHOIDMAXKBTNJP-QMMMGPOBSA-N 245.149 4.612 0 40 BJAB C[C@H]1CC[C@@H]2[C@H]3CCCC[C@@H]3CC[C@@H]2C1 90397202 LZIXWAYLHWNUDT-QRTUWBSPSA-N 206.373 4.639 0 40 BJAB CCC(C)(C)C(=O)c1c(Cl)cccc1Cl 308838331 XKVWKTCKWARPET-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB Fc1ccc(-c2ccccc2)cc1C(F)(F)F 63979943 FGWNYRVOPRAMRX-UHFFFAOYSA-N 240.199 4.512 0 40 BJAB Fc1cccc(-c2cc(Cl)cc(Cl)c2)c1 90558572 NFFYHBLKVPVGNO-UHFFFAOYSA-N 241.092 4.800 0 40 BJAB CC[C@H](C)C[C@H](O)C[C@@H](C)CCCC(C)C 95884436 URAKZVNVPAFDIT-KKUMJFAQSA-N 228.420 4.636 0 40 BJAB Cl/C(=C(\Cl)c1ccccc1)c1ccccc1 28301 FTIHFTVXYNBUSM-YPKPFQOOSA-N 249.140 4.990 0 40 BJAB CC(C)c1ccc(-c2csc(Cl)n2)cc1 41279559 VIWCAQCGCNPYLM-UHFFFAOYSA-N 237.755 4.587 0 40 BJAB CCC1(CC)c2ccccc2-c2ccccc21 67734099 DXLHOCYBTWOELM-UHFFFAOYSA-N 222.331 4.773 0 40 BJAB Cc1ccc(CNc2ccc(C(C)C)cc2)cc1 19982552 ZFPMJSWXMIQHRI-UHFFFAOYSA-N 239.362 4.731 0 40 BJAB O=C1CC[C@H]2C[C@H]3CCCC[C@@H](C3)C[C@@H](CC1)C2 106601580 MZKMOEWTNYUXJR-YHUYYLMFSA-N 248.410 4.742 0 40 BJAB Cc1cc(C)c2nc(-c3ccccc3)sc2c1 60074329 LDLKYCWFFUBXPK-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB Cc1ccc(CNc2ccc3ccccc3c2)cc1 35141324 QHKYBOWBHQYCOU-UHFFFAOYSA-N 247.341 4.760 0 40 BJAB Cc1cc2c(c(N)c1C)[C@@H](C)CC21CCCCC1 1254556 ISHAYWFPNPOAPS-LBPRGKRZSA-N 243.394 4.595 0 40 BJAB C[C@H]1CC2(CCCCC2)N[C@@H](C)c2ccccc21 1322933 MLKXKMPAUIUUOA-KBPBESRZSA-N 243.394 4.547 0 40 BJAB biogenic CCC(=O)c1cccc(-c2ccccc2)c1CC 1724614 VDGRKNQCFIEKRG-UHFFFAOYSA-N 238.330 4.509 0 40 BJAB CCC(CC)C(=O)c1ccc(C(C)(C)C)cc1 36940733 NLRROTBCZBEUGI-UHFFFAOYSA-N 232.367 4.603 0 40 BJAB Cc1cc([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)ccc1O 100473338 IPMPHMRYTZWESP-CKEIUWERSA-N 244.378 4.630 0 40 BJAB biogenic CCCCC[C@]1(C)OC[C@@H](CC)[C@H](CCC)O1 1681919 DEBOPJTZGINPJQ-QLFBSQMISA-N 242.403 4.525 0 40 BJAB C[C@@H](Nc1ccccc1Cl)c1cccs1 19942627 WPMJXSVRXLPVIA-SECBINFHSA-N 237.755 4.575 0 40 BJAB Cc1cc(C)c(C)c(C(=O)C2CCCCC2)c1C 36940070 NPLKYESVNXZTOC-UHFFFAOYSA-N 244.378 4.683 0 40 BJAB Fc1ccc(Cl)cc1C1CCCCC1 75841094 XLRDUTRALFIVMD-UHFFFAOYSA-N 212.695 4.527 0 40 BJAB CCCC(=Cc1ccc(CC)cn1)CCC 1691549 NETBNQKIKHQMEB-UHFFFAOYSA-N 217.356 4.628 0 40 BJAB CCCC1CCC(c2ccc(OC)cc2)CC1 22129814 MDUQZBFHDPNORI-UHFFFAOYSA-N 232.367 4.769 0 40 BJAB Cc1ccc2c(c1)[C@H](C)CC1(CCCCC1)N2 3637949 LDAGPHTZMQGOIN-CYBMUJFWSA-N 229.367 4.617 0 40 BJAB biogenic Cc1c(-c2ccccc2)nc2ccccc2c1C 12549582 SPSBPUYJLDBSSA-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB CCCC(=O)Nc1c(C(C)C)cccc1C(C)C 362677 BKKXEJMGPWEENV-UHFFFAOYSA-N 247.382 4.672 0 40 BJAB CC[C@H](C)C[C@H](O)C[C@H](C)CCCC(C)C 299803505 URAKZVNVPAFDIT-ZNMIVQPWSA-N 228.420 4.636 0 40 BJAB Cc1cccc(/C=C/c2ccc3ccccc3n2)c1 3999753 BUYDHKSWMQVBJU-PKNBQFBNSA-N 245.325 4.714 0 40 BJAB biogenic CCCCCCC(=O)c1cccc(Cl)c1C 95916380 XJDOOUBDRRSBAZ-UHFFFAOYSA-N 238.758 4.802 0 40 BJAB CCCC[C@@H](CC)C(=O)c1cccc(CC)c1 229261242 VTDBLCUMIKSHTP-CQSZACIVSA-N 232.367 4.648 0 40 BJAB CC1=C2C[C@@H]3CC[C@H](C)[C@@]2(CC1)C3(C)C 56874637 RTBLDXVIGWSICW-SLEUVZQESA-N 204.357 4.559 0 40 BJAB endogenous,in-man Cc1cc(C)c2c(c1)sc1ccccc12 2558909 IPMMDFNYBNKMQS-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB CCSc1cccc(-c2ccc(F)cc2)c1 95729638 KCKABPQERDIGCR-UHFFFAOYSA-N 232.323 4.605 0 40 BJAB Cc1cc2c(Cl)cc(Cl)cc2c(Cl)n1 96509538 IEZJXTJISJBWRI-UHFFFAOYSA-N 246.524 4.503 0 40 BJAB Cc1ccc2c(C)cc3occ(C)c3c2c1 15153785 UYXJESJBZRIFPL-UHFFFAOYSA-N 210.276 4.511 0 40 BJAB biogenic Cc1ccc(C(C)C)c(S)c1C(C)C 31628715 CWEJQKQWZFZSQY-UHFFFAOYSA-N 208.370 4.531 0 40 BJAB CCCC/C=C/CCCCCCCCC(=O)O 2504617 APXSAEQXOXTDAM-AATRIKPKSA-N 240.387 4.938 0 40 BJAB in-vitro Cc1ccc(-c2cc(C)c3ccccc3n2)c(C)c1 7847369 MONBMZGAJAXRNS-UHFFFAOYSA-N 247.341 4.827 0 40 BJAB CCCCCc1ccc(C(=O)C2CCCC2)cc1 575359220 ZVADTYWNVBFAFD-UHFFFAOYSA-N 244.378 4.792 0 40 BJAB CC(C)CCC[C@H](C)CCC[C@H](C)CCO 5758975 HDPUXESLSOZSIB-GJZGRUSLSA-N 228.420 4.638 0 40 BJAB biogenic,in-vitro Cc1ccc2c(c1)CC[C@H](c1ccccc1)S2 4726191 WYAUWGCLOUTYCW-OAHLLOKOSA-N 240.371 4.775 0 40 BJAB CCCCCC(=O)c1ccc(C(C)C)cc1 36819434 RHAQNHIYGRGDTN-UHFFFAOYSA-N 218.340 4.573 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(C)c2ccccc12 79904067 VEHRRDMYVVDPOS-ZDUSSCGKSA-N 240.346 4.767 0 40 BJAB CC(C)=CCC/C(C)=C/C[C@H](N)C1CCCCC1 225749814 TYKZEBDQWJLYGF-VMEIHUARSA-N 249.442 4.977 0 40 BJAB CC/C(=C\c1ccc(Cl)cc1)c1ccncc1 4522555 AOAIMWZHKDELLZ-ACCUITESSA-N 243.737 4.686 0 40 BJAB in-vitro CCCCCc1ccc(C(=O)CC(C)C)cc1 575242886 MHSMZEJPQCFZCS-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB CCC1CCC2(CC1)Nc1ccccc1S2 86020 GUWPJBZMENBCQM-UHFFFAOYSA-N 233.380 4.501 0 40 BJAB CCCC1CCC(CC(=O)c2ccccc2)CC1 71621879 UBARRVOUSYRAME-UHFFFAOYSA-N 244.378 4.866 0 40 BJAB Cc1ccc(C)c2c1NC1(CCCCC1)C[C@@H]2C 3882430 CPVRYKZRRIGGAN-AWEZNQCLSA-N 243.394 4.925 0 40 BJAB CC(C)[C@H]1CC[C@H](C(C)C)P1C1C=CC=C1 98074350 WNHCTFOUCLLPLV-HUUCEWRRSA-N 236.339 4.806 0 40 BJAB CC(=O)c1sc2sc3ccccc3c2c1C 339198 IOZNZEYYFGWQDZ-UHFFFAOYSA-N 246.356 4.627 0 40 BJAB CCCCCC(=O)Oc1cc(C)ccc1C(C)C 4666268 UDOMSIKGPREVFJ-UHFFFAOYSA-N 248.366 4.604 0 40 BJAB Cc1ccc(S/C=C\c2ccccc2)cc1 4887637 MHZVOYOCVAJCBP-QXMHVHEDSA-N 226.344 4.758 0 40 BJAB Cc1c(-c2ccc(Cl)cc2)cc2ccccn12 28114437 ZBJYQFQPFLGNQD-UHFFFAOYSA-N 241.721 4.568 0 40 BJAB Clc1cccc2c1Sc1ccccc1N2 2572623 NZOYBWLCZWTECI-UHFFFAOYSA-N 233.723 4.548 0 40 BJAB in-vitro Cc1ccc(C)c(Cc2cc(C)ccc2C)c1 1710979 WPPLRVAZKNMRHK-UHFFFAOYSA-N 224.347 4.511 0 40 BJAB Cc1cc(Oc2ccc3ccccc3c2)ccc1N 14630893 PBSFHVUOMHXLKH-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(CC)cc1 36941833 MSJOZHCIDLDYQK-AWEZNQCLSA-N 232.367 4.648 0 40 BJAB Cc1ccc(CSc2ccc(Cl)cc2)cc1 39384004 PMABHLJLPQLNMI-UHFFFAOYSA-N 248.778 4.941 0 40 BJAB C[C@H](O[C@@H](C)c1ccccc1)c1ccccc1 1596168 WXAVSTZWKNIWCN-KBPBESRZSA-N 226.319 4.525 0 40 BJAB CC(C)C1=Cc2cccc(-c3ccccc3)c2C1 80926928 WGQVVQZBCJDGAH-UHFFFAOYSA-N 234.342 4.949 0 40 BJAB CCC(C)(C)C(=O)c1cc(Cl)cc(Cl)c1 2514216 GBCKPIIDXSMIGD-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CC1=CC[C@@H]2C(C)=CC[C@@H](C(C)C)[C@H]2C1 59065197 USDOQCCMRDNVAH-RRFJBIMHSA-N 204.357 4.581 0 40 BJAB endogenous,in-man CCC[C@@H](C)C(=O)c1cc(C)c(Cl)c(C)c1 394808677 YRAXJKJJSKDTDK-SECBINFHSA-N 238.758 4.576 0 40 BJAB c1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 349598 IXRXDHFSMJQNMJ-UHFFFAOYSA-N 245.281 4.648 0 40 BJAB C1=C2[C@@H]3CCCC[C@@H]3OC3(CCCC3)[C@@H]2CCC1 12491249 FAEPWJYGQVWDIC-XHSDSOJGSA-N 246.394 4.615 0 40 BJAB biogenic CCC(C)(C)C(=O)c1cccc(Cl)c1Cl 2514212 LGIRIWNELPZNGP-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CCCCc1c(C)[nH]c2ccccc2c1=S 5764852 NSAIWIDNJWYDRT-UHFFFAOYSA-N 231.364 4.548 0 40 BJAB Cc1cc(N)ccc1Oc1ccc2ccccc2c1 14630584 HQMJJYPBQXFRRR-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB CCCCCC(=O)c1cccc2ccccc12 54438498 KLTWJOFUMZCJTQ-UHFFFAOYSA-N 226.319 4.603 0 40 BJAB CCCCCSc1ccc(SC)cc1 95739530 JHKNDRBUADRPML-UHFFFAOYSA-N 226.410 4.691 0 40 BJAB CP(CCP(C)C(C)(C)C)C(C)(C)C 83439309 SIMSUOWKMVWQAI-UHFFFAOYSA-N 234.304 4.807 0 40 BJAB CCSc1cccc(-c2cccc(F)c2)c1 95729655 BAAJIZYWBKLUQL-UHFFFAOYSA-N 232.323 4.605 0 40 BJAB c1ccc2oc(-c3ccc4[nH]ccc4c3)cc2c1 2526983 XKDWDKHVNXSHQT-UHFFFAOYSA-N 233.270 4.581 0 40 BJAB CC[C@H](C)c1ccccc1NC(=O)CC(C)(C)C 59014178 WXIPMTPPYRZYPA-LBPRGKRZSA-N 247.382 4.575 0 40 BJAB Cc1ccc2ccc(-c3ccccc3)cc2c1 71256615 VEXACDDUPMNTLW-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB CC1=NC(C)(C)[C@H](C)c2ccc3ccccc3c21 1025127 LIJHXPXJENFDSK-LLVKDONJSA-N 237.346 4.545 0 40 BJAB CCC[C@H](C)C(=O)c1c(Cl)cccc1Cl 233326317 DVCIOCXFZWQGBA-QMMMGPOBSA-N 245.149 4.612 0 40 BJAB Cc1ccc(SCc2cccc(C)c2)cc1 58835165 XLQVZEDTINBWJZ-UHFFFAOYSA-N 228.360 4.596 0 40 BJAB CCCC(CCC)C(=O)c1cc(C)cc(F)c1 169059922 YQILYZPDEHZFCO-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C 85972667 IWKFTSBVCOXJTI-XNIOYBJYSA-N 204.357 4.891 0 40 BJAB CC(=O)[C@]1(C)CC=C(CCC=C(C)C)C[C@H]1C 2077804 QKKSNZVRCDPKTC-CZUORRHYSA-N 234.383 4.684 0 40 BJAB biogenic C1CCC(CCOCCC2CCCCC2)CC1 1596177 JRHMBFSBENDSHJ-UHFFFAOYSA-N 238.415 4.944 0 40 BJAB Clc1cccc2sc3ccccc3c12 32164967 UMAJBTWMRGYFLH-UHFFFAOYSA-N 218.708 4.708 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccccc1Cl 167809772 JJKMDHNLCYEGQG-NSHDSACASA-N 238.758 4.739 0 40 BJAB Clc1cc(-c2ccccc2)c2ccccc2n1 3161160 OBMBUODDCOAJQP-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB CC(=O)[C@H]1CCC(C)=CCCC(C)=CCC=C1C 2559101 QWAUHUKNKGMBBD-KRWDZBQOSA-N 246.394 4.995 0 40 BJAB CCCC(=O)c1cccc(-c2ccccc2)c1C 575243211 YSDBAISCSPHEHH-UHFFFAOYSA-N 238.330 4.645 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(CC)cc1 36941831 MSJOZHCIDLDYQK-CQSZACIVSA-N 232.367 4.648 0 40 BJAB Cc1ccc2nc(C)c(C(C)C)c(Cl)c2c1 71084715 NUEKKSIAFITGMM-UHFFFAOYSA-N 233.742 4.628 0 40 BJAB CCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1 253380218 GXMLXDAPXSEBBT-JOCQHMNTSA-N 220.331 4.900 0 40 BJAB Cc1ccccc1C(=O)C[C@H](C)CC(C)(C)C 164128871 FZWYBCUEADBXNS-LBPRGKRZSA-N 232.367 4.640 0 40 BJAB CCC[C@H](C)C(=O)c1cc(C)c(Cl)c(C)c1 394808681 YRAXJKJJSKDTDK-VIFPVBQESA-N 238.758 4.576 0 40 BJAB CCCCC[C@@]1(C)OC[C@H](CC)[C@H](CCC)O1 4720898 DEBOPJTZGINPJQ-KKUMJFAQSA-N 242.403 4.525 0 40 BJAB C/C=C\c1cc(C)cc(C)c1O[C@@H](C)CC 17003536 FUUAAZPOYMOXJD-WOLRVDTOSA-N 218.340 4.514 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(C)c2ccccc12 79904066 VEHRRDMYVVDPOS-CYBMUJFWSA-N 240.346 4.767 0 40 BJAB C(=C/c1nc2ccccc2s1)\c1ccsc1 6507648 DLZWDMKBVNCRFZ-AATRIKPKSA-N 243.356 4.528 0 40 BJAB CCc1ccc(NCc2ccccc2Cl)cc1 21018566 WTOHJCXGEYAAJN-UHFFFAOYSA-N 245.753 4.515 0 40 BJAB C/C(Cl)=C\C[C@@]1(C)CCCC(C)(C)CC1=O 5081123 MSMWSZGLIUZYGD-JBNJFFQFSA-N 242.790 4.695 0 40 BJAB CCCCCCC(=O)c1ccc(Cl)cc1C 95916486 PNOCHBSHZYGGNC-UHFFFAOYSA-N 238.758 4.802 0 40 BJAB C=Cc1ccc(C(=O)[C@H](CC)CCCC)cc1 575359038 PDFBIHVHCMGKGL-CQSZACIVSA-N 230.351 4.729 0 40 BJAB CCCC/C=C/CCCCCCCC(=O)O 1531062 YWWVWXASSLXJHU-AATRIKPKSA-N 226.360 4.548 0 40 BJAB biogenic,in-vitro c1ccc([C@@H]2O[C@@H]3CCCCCC[C@@H]3S2)cc1 5947723 VYPDVTOQVKFMNA-QLFBSQMISA-N 248.391 4.540 0 40 BJAB C/C=C/c1ccc(OCCCCCC)c(OC)c1 44135199 ARZVOANSIGANES-WEVVVXLNSA-N 248.366 4.687 0 40 BJAB CCCC(CCC)C(=O)c1ccccc1Cl 167813185 YSVDQDPZQHGCOV-UHFFFAOYSA-N 238.758 4.739 0 40 BJAB Cc1nc(Nc2ccccc2)c2ccccc2c1C 225748085 LIHLEVUGGDXCRC-UHFFFAOYSA-N 248.329 4.595 0 40 BJAB CC[C@H](Sc1ccccc1)c1ccoc1 1403540 MUVDGBWRJPZAAO-ZDUSSCGKSA-N 218.321 4.523 0 40 BJAB CCCCC1CCC(C2CCC(O)CC2)CC1 21989181 HLNIDPMUKHLOAE-UHFFFAOYSA-N 238.415 4.534 0 40 BJAB CCCCCC[C@@H]1OC[C@H](CC)[C@H](CCC)O1 4410447 NNOGRUBYPBTZDR-SOUVJXGZSA-N 242.403 4.525 0 40 BJAB Cc1ccc(SCc2cccc(Cl)c2)cc1 4699116 WQZJFAFYDLCVPS-UHFFFAOYSA-N 248.778 4.941 0 40 BJAB CCc1cc(C(C)(C)C)cc(C(C)(C)C)c1 96171655 CLTHBVPJKLDVAS-UHFFFAOYSA-N 218.384 4.844 0 40 BJAB Cc1ccc(-c2cc3cc(Cl)ccc3[nH]2)cc1 1518004 VHYMVZWEZBYIMY-UHFFFAOYSA-N 241.721 4.797 0 40 BJAB Cc1c(C)c(C)c(C(=O)C2CCCC2)c(C)c1C 37353935 OMSOEMOBQNCWKN-UHFFFAOYSA-N 244.378 4.602 0 40 BJAB CCCC[C@H](CC)C(=O)c1cc(F)ccc1C 165306552 JSTJVWCOSHEZGR-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB CC(C)(C)CC(=O)c1csc2ccccc12 36944871 XOUOSQAOMXFGMS-UHFFFAOYSA-N 232.348 4.520 0 40 BJAB CC[C@@H](C)CCCCCCCCCC(=O)O 2558716 JIPTZBYHWFNYFB-CYBMUJFWSA-N 228.376 4.628 0 40 BJAB biogenic CCCNc1ccc(C(C)C)cc1C(F)(F)F 199556042 YRMQIBMYPJJACY-UHFFFAOYSA-N 245.288 4.651 0 40 BJAB CCc1ccccc1C(=O)C[C@@H](C)CC(C)(C)C 311130532 ZWFZEXCDMSAJFX-CYBMUJFWSA-N 246.394 4.894 0 40 BJAB CCC[C@H](C)[C@@H]1C[C@@H]([C@H](C)CCC)CCC1=O 4692402 FFMHNUHBTOFXBL-QPSCCSFWSA-N 238.415 4.844 0 40 BJAB CCCCS/C=C\SCCCC 17023544 NUMXRBHAHKNFPQ-KTKRTIGZSA-N 204.404 4.524 0 40 BJAB CCCCCCOc1ccc(F)cc1SC 95732854 IRXFSEYQLXMAKC-UHFFFAOYSA-N 242.359 4.507 0 40 BJAB CC(C)(C)P(C1=CCC=C1)C(C)(C)C 98074341 TYNWUPVVBOSDQU-UHFFFAOYSA-N 210.301 4.909 0 40 BJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](C1=CCCCC1)C2 100477424 MPMBOJLEPILIMV-LZWOXQAQSA-N 218.384 4.949 0 40 BJAB CCC[C@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@]12C 104289539 SPBNJWFOBROSRP-NNPSNHGLSA-N 240.390 4.791 0 40 BJAB CC(C)(C)C1CCC(c2ccccc2O)CC1 143250665 ZAUUKYWMTKQRFE-UHFFFAOYSA-N 232.367 4.712 0 40 BJAB CSc1ccccc1SCCC(C)C 95740089 RCIPERPWVLFIIW-UHFFFAOYSA-N 226.410 4.547 0 40 BJAB Cc1cc(-c2cc(C)sc2C)c(C)s1 1692666 GXOWGHLIASDJLF-UHFFFAOYSA-N 222.378 4.710 0 40 BJAB Cc1coc2c1c(C)cc1oc(=S)cc(C)c12 13729769 VJHXVTUKNUJKIY-UHFFFAOYSA-N 244.315 4.834 0 40 BJAB CC[C@@H](C)C(=O)c1ccc(-c2ccccc2)cc1 2045774 CELOWHKBPDLREM-CYBMUJFWSA-N 238.330 4.582 0 40 BJAB CCC[C@H](C)[C@@H]1C[C@H]([C@@H](C)CCC)CCC1=O 4692401 FFMHNUHBTOFXBL-XQLPTFJDSA-N 238.415 4.844 0 40 BJAB CCC[C@H](C)C(=O)c1c(C)ccc2ccccc12 160809958 LKTJYXWWBQGBNM-ZDUSSCGKSA-N 240.346 4.767 0 40 BJAB CC(C)(CCc1ccccc1)c1ccccc1 1685168 RINORDAAAOQWBA-UHFFFAOYSA-N 224.347 4.597 0 40 BJAB Cc1ccc(C2=CSc3ccccc3N2)cc1 100251669 JJCSVIHOSGRWJN-UHFFFAOYSA-N 239.343 4.511 0 40 BJAB CCc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1 37358076 QSCCLIPDJXUUCC-CYBMUJFWSA-N 246.394 4.894 0 40 BJAB CCCC(CCC)C(=O)c1cccc(F)c1C 575357588 NAAQIILUYCGTHL-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1 3091415 IRJCHLDRHLQLGZ-UHFFFAOYSA-N 245.325 4.724 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(C(C)(C)C)cc1 36940715 RSZCFRUACFRMHR-LBPRGKRZSA-N 232.367 4.603 0 40 BJAB Cc1ccc(C(=CCl)c2ccc(C)cc2)cc1 1712305 UMQUCGIRYRNRMD-UHFFFAOYSA-N 242.749 4.931 0 40 BJAB C[C@@H]1CC[C@@](C)(CNc2ccccc2)C1(C)C 3846108 PMOGRKVHNMTSQN-CJNGLKHVSA-N 231.383 4.561 0 40 BJAB biogenic Cc1cccc(-c2nc3ccc(C)cc3s2)c1 45923438 KEOQVILNCSDNOQ-UHFFFAOYSA-N 239.343 4.580 0 40 BJAB CCCNc1ccccc1Sc1ccccc1 83372031 CAFVMIVFKACOLJ-UHFFFAOYSA-N 243.375 4.660 0 40 BJAB Fc1cc(Cl)cc2cc(-c3ccccc3)[nH]c12 1517910 YIAJGOVOIGVNDE-UHFFFAOYSA-N 245.684 4.627 0 40 BJAB FC(F)(F)c1ccc(C2=CCCCC2)cc1 1711954 ZHWZIUOJISTCRY-UHFFFAOYSA-N 226.241 4.663 0 40 BJAB O=C1CC[C@H]2C[C@H]3CCCC[C@@H](C3)C[C@H](CC1)C2 100643857 MZKMOEWTNYUXJR-VGWMRTNUSA-N 248.410 4.742 0 40 BJAB CCCC1c2ccccc2-c2ccccc21 2539168 ZTBWLZNGULENBG-UHFFFAOYSA-N 208.304 4.599 0 40 BJAB CCCCC/C(=C\c1ccccc1)CNC(C)C 71976831 PLPQYDAYKDNROI-GHRIWEEISA-N 245.410 4.648 0 40 BJAB Cc1ccc(-c2ccc(-c3ccc[nH]3)cc2)cc1 953048717 IDMCFNMXZULHIN-UHFFFAOYSA-N 233.314 4.657 0 40 BJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](C1=CCCCC1)C2 100477420 MPMBOJLEPILIMV-DZKIICNBSA-N 218.384 4.949 0 40 BJAB CC1=N[C@@]2(C)CCCC[C@@H]2c2c(C)ccc(C)c21 4753874 QMHZSZREDKYWKJ-PBHICJAKSA-N 241.378 4.542 0 40 BJAB CCCCCCOc1cc(SC)ccc1F 95732940 FZHKHXGBLQDHCL-UHFFFAOYSA-N 242.359 4.507 0 40 BJAB CC1=CC[C@@H](CC/C(C)=C(\C)O)C1(C)C 103580597 BBNHCVVXNSDTSJ-RSKUSDAESA-N 208.345 4.611 0 40 BJAB C[C@@]12CCCC[C@@H]1C1=C(CCCC1)CC2 1555379 ZCXHMIZJBDWGRV-CABCVRRESA-N 204.357 4.847 0 40 BJAB Cc1cc(C)c2sc3ccccc3c2c1 2558911 BNOHAWZYMVMJNG-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB CCNc1ccc(/C=C2\C=Cc3ccccc32)cc1 1570203 HKPXXJPIYVIOTM-DTQAZKPQSA-N 247.341 4.686 0 40 BJAB CC(C)(C)P(=O)(C(C)(C)C)C(C)(C)C 114126428 HDZUKJFHNQLAMW-UHFFFAOYSA-N 218.321 4.745 0 40 BJAB in-vitro CCCCP(=O)(CCCC)C(C)(C)C 953014491 BIQAKIVMLVJNLL-UHFFFAOYSA-N 218.321 4.748 0 40 BJAB CC(C)(C)Sc1cccc2ccccc12 1084563 KDEVZAOYVIVZQK-UHFFFAOYSA-N 216.349 4.730 0 40 BJAB Cc1cccc(Nc2cccc3ccccc23)c1 2243602 VWNCIFGADVGFBF-UHFFFAOYSA-N 233.314 4.892 0 40 BJAB Cc1ccc(Oc2cccc3ccccc23)c(N)c1 14629654 GZLCSDNEARUUGT-UHFFFAOYSA-N 249.313 4.523 0 40 BJAB c1ccc2oc(-c3ccc4cc[nH]c4c3)cc2c1 2527005 ZFIYCYQDWRZIPU-UHFFFAOYSA-N 233.270 4.581 0 40 BJAB Clc1ccc2c(c1)Sc1ccccc1O2 1730233 QQGJRVZIBGEUGZ-UHFFFAOYSA-N 234.707 4.597 0 40 BJAB CCC(CC)C(=O)c1ccc(Cl)cc1Cl 40930007 FNBHQIDAIAOIOR-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CCCCCOc1c(C)cc(SC)cc1C 95740099 WMDVEPCVDQZVBD-UHFFFAOYSA-N 238.396 4.594 0 40 BJAB Fc1ccccc1/C=C/c1ccc2ccccc2n1 3894256 GJLRIWPBWOADFG-PKNBQFBNSA-N 249.288 4.544 0 40 BJAB CCCc1sc(C)nc1-c1ccc(C)c(C)c1 32131496 NWASCGUNDOUHHU-UHFFFAOYSA-N 245.391 4.688 0 40 BJAB CC(C)(C)C(=O)c1ccc(-c2ccccc2)cc1 1725021 SCKBQQSADAPAME-UHFFFAOYSA-N 238.330 4.582 0 40 BJAB CC(=O)[C@]1(C)CC=C(CCC=C(C)C)C[C@@H]1C 3881395 QKKSNZVRCDPKTC-XJKSGUPXSA-N 234.383 4.684 0 40 BJAB biogenic C[C@@]12CCCC[C@H]1C1=C(CCCC1)CC2 1555377 ZCXHMIZJBDWGRV-GJZGRUSLSA-N 204.357 4.847 0 40 BJAB Cc1ccc(NCc2ccc(C(C)C)cc2)cc1 6332111 HDTQLGIGYUHDKO-UHFFFAOYSA-N 239.362 4.731 0 40 BJAB CC(C)c1cccc2c(Cl)cc(Cl)nc12 82788813 LPVVAVRNSIOGAM-UHFFFAOYSA-N 240.133 4.665 0 40 BJAB CCCCCC[C@@H]1OC[C@@H](CC)[C@H](CCC)O1 4410450 NNOGRUBYPBTZDR-QLFBSQMISA-N 242.403 4.525 0 40 BJAB CC(C)CCCCCCCCCCCO 44676392 ZXUOFCUEFQCKKH-UHFFFAOYSA-N 214.393 4.536 0 40 BJAB in-vitro CCCCP(C(C)(C)C)C(C)(C)C 91252526 JFKBSRFAWDZHEK-UHFFFAOYSA-N 202.322 4.865 0 40 BJAB CCCCSC/C=C/CSCCCC 5420806 ABZBCKSJFJVAKK-BQYQJAHWSA-N 232.458 4.609 0 40 BJAB C[C@H](Nc1ccccc1)c1ccccc1Cl 19879314 RGWAYMKDVQSLHQ-NSHDSACASA-N 231.726 4.513 0 40 BJAB CCCCCCC(=O)c1ccc(C)c(Cl)c1 95916424 YZKLNBNXRZUGBV-UHFFFAOYSA-N 238.758 4.802 0 40 BJAB Cc1cc(-c2cccc3ccccc23)c(C)cn1 37868843 BQQYQUDJLHQNQQ-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB CC1=C[C@H](c2ccccc2O)C(=C(C)C)CC1 1556815 XYUSYJCKPPEUKM-HNNXBMFYSA-N 228.335 4.552 0 40 BJAB CC1=Cc2ccccc2C=Cc2ccccc21 68564999 RACUVGMJUNJWES-UHFFFAOYSA-N 218.299 4.731 0 40 BJAB CCCCCc1ccc(C(=O)CCCC)cc1 575242606 AHQRRUPCAVMFBO-UHFFFAOYSA-N 232.367 4.792 0 40 BJAB CCC(CC)C(=O)c1c(C)c(C)cc(C)c1C 36940042 KHHGHFORTNUSHV-UHFFFAOYSA-N 232.367 4.539 0 40 BJAB Cc1ccc2c(c1)[C@@H](C(C)C)CCC2(C)C 104324920 SVKVJRRUBNLITP-CYBMUJFWSA-N 216.368 4.806 0 40 BJAB CCCCc1ccc(C(=O)C(CC)CC)cc1 36940924 KYMSQAPOGLBSNF-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB C[Si](C)(C)C(c1ccccc1)c1ccccc1 195754681 NZASVZMQNPQTOJ-UHFFFAOYSA-N 240.422 4.696 0 40 BJAB c1csc(-c2ccc(-c3cccs3)o2)c1 345305 FEBXMKWMRKJKKW-UHFFFAOYSA-N 232.329 4.737 0 40 BJAB CC(C)(C)CC(=O)c1cc(Cl)cc(Cl)c1 2514169 KNCYTVKUZFHZKB-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CC(C)c1ccc(-n2cc3ccsc3c2)cc1 3041588 ZECOJRGSSXZYEH-UHFFFAOYSA-N 241.359 4.815 0 40 BJAB Fc1cc(C(F)(F)F)ccc1-c1ccccc1 77011988 ITRBTOXCUXWGGG-UHFFFAOYSA-N 240.199 4.512 0 40 BJAB c1ccc(-c2nc(-c3cccs3)cs2)cc1 66268 GSMJPRNOHKQEAG-UHFFFAOYSA-N 243.356 4.539 0 40 BJAB c1ccc(NCc2csc3ccccc23)cc1 345331 KCDJUAFGMNWECJ-UHFFFAOYSA-N 239.343 4.513 0 40 BJAB CC1=CC(C)(C)Nc2c1ccc(Cl)c2Cl 199804460 FHEWHTQVLLBKSQ-UHFFFAOYSA-N 242.149 4.601 0 40 BJAB CC(C)=CCCC1=CC[C@H]2C[C@H]1C2(C)C 100646426 LPFHPNZQHBFGFX-UONOGXRCSA-N 204.357 4.725 0 40 BJAB c1ccc([C@H]2CC[C@H](c3ccccc3)C2)cc1 1687879 MZBHEALEHWQDKE-IRXDYDNUSA-N 222.331 4.738 0 40 BJAB Clc1cccc2oc(-c3ccccc3)cc12 36373448 YBECUOXVKQPSII-UHFFFAOYSA-N 228.678 4.753 0 40 BJAB Cc1ccc(C)c(Cc2ccc(Cl)cc2)c1 3196752 NECXOIBOEYNQFJ-UHFFFAOYSA-N 230.738 4.548 0 40 BJAB CC[C@]1(C)CC[C@H](C)c2cc(C(C)=O)c(C)cc21 1747552 SSTYKTNTECTUHB-APPDUMDISA-N 244.378 4.763 0 40 BJAB CC(C)(C)c1ccc2c(c1)[nH]c1ccccc12 22003756 FUFORZIUGGNDKM-UHFFFAOYSA-N 223.319 4.619 0 40 BJAB in-vivo CCCCCCC(=O)c1ccc(SC)cc1 95917274 OHBDHKYVZKOMIU-UHFFFAOYSA-N 236.380 4.562 0 40 BJAB Oc1c(Cl)cc(Cl)cc1C1CCCCC1 1621238 SFOQFDXYGLDALW-UHFFFAOYSA-N 245.149 4.747 0 40 BJAB O=C1CC[C@@H]2C[C@@H](CC1)C[C@@H]1CCCC[C@@H](C2)C1 100643855 MZKMOEWTNYUXJR-WCVJEAGWSA-N 248.410 4.742 0 40 BJAB Cc1cc(C)c(C)c(C(=O)CC(C)(C)C)c1C 36940020 VEVAEMFNDWOSJB-UHFFFAOYSA-N 232.367 4.539 0 40 BJAB CC(C)c1cc(C(C)C)c(C=O)c(C(C)C)c1 37624053 XAAXOSJFQFKYIM-UHFFFAOYSA-N 232.367 4.869 0 40 BJAB COc1ccc(-c2ccccc2)c2ccccc12 39320334 QKXMRCPSMBNBQI-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CCCC[C@@H](CC)C(=O)c1cccc(F)c1C 575357424 JQYLRBLSVJDAGC-GFCCVEGCSA-N 236.330 4.533 0 40 BJAB CC[C@@]1(C)CC[C@@H](C)c2cc(C(C)=O)c(C)cc21 1747545 SSTYKTNTECTUHB-DIFFPNOSSA-N 244.378 4.763 0 40 BJAB CCCCC[C@]1(C)OC[C@H](CC)[C@H](CCC)O1 4720897 DEBOPJTZGINPJQ-SOUVJXGZSA-N 242.403 4.525 0 40 BJAB CCCCCSc1ccccc1SC 95739531 KVIDFJDQBXBMND-UHFFFAOYSA-N 226.410 4.691 0 40 BJAB CC1=CS/C(=C2\SC=C(C)S2)S1 95863262 KTUWYNVNQFNGBX-FPLPWBNLSA-N 232.420 4.796 0 40 BJAB c1csc(CNc2cccc3ccccc23)c1 1596761 CNZLEPDJBNHTQV-UHFFFAOYSA-N 239.343 4.513 0 40 BJAB CCNc1cc(Cl)ccc1Oc1ccccc1 224980398 HKXQBSCIOOSKOR-UHFFFAOYSA-N 247.725 4.564 0 40 BJAB CC(C)(C)CC(C)(C)NC/C=C/c1ccccc1 6857325 BJOKBYLANOCGBY-FMIVXFBMSA-N 245.410 4.504 0 40 BJAB CC(C)Cc1ccc([C@H](C)C(F)(F)F)cc1 66323201 VQVYESDWIGTQHP-JTQLQIEISA-N 230.273 4.551 0 40 BJAB CCC[C@@H](C)C(=O)c1cccc(Cl)c1Cl 168141599 QIDJGPVKXXUUET-MRVPVSSYSA-N 245.149 4.612 0 40 BJAB C1=C2[C@@H]3CCCC[C@H]3OC3(CCCC3)[C@@H]2CCC1 4027030 FAEPWJYGQVWDIC-ARFHVFGLSA-N 246.394 4.615 0 40 BJAB biogenic C1CCC(CCNCCC2CCCCC2)CC1 1713254 FMMYWCDTBMIIPS-UHFFFAOYSA-N 237.431 4.517 0 40 BJAB CC[C@]1(C)CC(C)(C)c2cc(C(C)=O)c(C)cc21 1747544 NQXFXENYKCAHND-QGZVFWFLSA-N 244.378 4.547 0 40 BJAB c1ccc(-c2cc3sc4ccccc4n3c2)cc1 386979 XMWBLLRPZGAGCI-UHFFFAOYSA-N 249.338 4.821 0 40 BJAB CCc1ccc2nc(-c3ccccc3)sc2c1 62719967 MBDPOQOYFOELIK-UHFFFAOYSA-N 239.343 4.526 0 40 BJAB Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 62719889 PSCWWXAASKACTK-UHFFFAOYSA-N 227.090 4.562 0 40 BJAB C[C@@H](/C=C\c1ccccc1)c1ccccc1 104179608 GNQWHYWLSGTMSL-DINCDJDBSA-N 208.304 4.504 0 40 BJAB CCCC[C@@H](CC)CC[C@H](CC(C)C)OC=O 1583982 XDXHHOQZLIEZKB-HUUCEWRRSA-N 242.403 4.571 0 40 BJAB CC(C)(C)Oc1ccc2ccccc2c1Cl 2362804802 MWAXEUOJXBOIAP-UHFFFAOYSA-N 234.726 4.671 0 40 BJAB CC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@H]13 100244018 WXQGPFZDVCRBME-SNPRPXQTSA-N 204.357 4.559 0 40 BJAB Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)s1 34976775 VATIULXAFFJWFK-JTQLQIEISA-N 238.396 4.702 0 40 BJAB CCCC(CCC)C(=O)c1ccc(CC)cc1 211762566 VMBYRUXXZXTZLF-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1O 2522791 JERVKJDPAKUDRH-UHFFFAOYSA-N 234.383 4.937 0 40 BJAB CCCC(CCC)C(=O)c1ccc(Cl)cc1 132900790 FYJJIISNFDUILG-UHFFFAOYSA-N 238.758 4.739 0 40 BJAB COc1ccc2ccc(-c3ccccc3)cc2c1 71256719 DICHLDPZMUZMQU-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CC(F)(F)c1ccc(C2CCCCC2)cc1 77011844 ODRLKJNRZSUVCW-UHFFFAOYSA-N 224.294 4.846 0 40 BJAB Clc1ccccc1[C@H]1Nc2ccccc2S1 137221 NQUFSFGPHJRGPH-ZDUSSCGKSA-N 247.750 4.556 0 40 BJAB CCC[C@@H](N)c1ccc(C2CCCCC2)cc1 21505629 NSBSRWPRIJKWJW-MRXNPFEDSA-N 231.383 4.534 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(Cl)c(Cl)c1 37377401 XIOPEXCRVJTDSP-QMMMGPOBSA-N 245.149 4.612 0 40 BJAB CCCC(=O)c1ccc2oc3ccccc3c2c1 5046101 CUUJXZOTUJRVDS-UHFFFAOYSA-N 238.286 4.569 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)s1 36943091 AOWIIEYOMDGGRH-SECBINFHSA-N 244.787 4.801 0 40 BJAB CC1(C)CCCC(C)(C)N1Sc1ccccc1 3037021 CZAGECXFGFRLME-UHFFFAOYSA-N 249.423 4.737 0 40 BJAB CC1=CC[C@H](CC/C(C)=C(/C)O)C1(C)C 104828756 BBNHCVVXNSDTSJ-UKVQZPPCSA-N 208.345 4.611 0 40 BJAB CCCc1ccc(-c2cccc(S)c2)cc1 15441852 ZIEJHXGRHKXWLZ-UHFFFAOYSA-N 228.360 4.595 0 40 BJAB CC(C)Cc1ccc(C(=O)CC(C)(C)C)cc1 34976585 YXHXMQKKFRCPOX-UHFFFAOYSA-N 232.367 4.504 0 40 BJAB c1ccc([C@@H]2CCC[C@H]2c2ccccc2)cc1 82033394 IFSVFGWMGAXREN-IRXDYDNUSA-N 222.331 4.738 0 40 BJAB Cc1ccc(CSCc2ccc(C)cc2)cc1 1762186 KGBYNVUSDGMXEO-UHFFFAOYSA-N 242.387 4.737 0 40 BJAB C[C@@H](Nc1cccc(Cl)c1)c1cccs1 19920368 OBVBGVHRKYJWDO-SECBINFHSA-N 237.755 4.575 0 40 BJAB FC(F)(F)[C@H](c1ccccc1)C1CCCC1 77011839 ARLVCTCWZLGJGD-GFCCVEGCSA-N 228.257 4.523 0 40 BJAB c1cc2c3c(cccc3c1)-c1c-2[nH]c2ccccc12 1019517 UKYUPGOQZKKWDR-UHFFFAOYSA-N 241.293 4.969 0 40 BJAB CC[C@@H](C)CCCCCCCCCC(=O)OC 2515960 KXVISLMYSJMHMJ-CQSZACIVSA-N 242.403 4.716 0 40 BJAB biogenic CC1=C(C)[C@@H](C(C)C)C=C1Cc1ccccc1 68564420 KCNTXEGHKSPGFU-QGZVFWFLSA-N 226.363 4.778 0 40 BJAB CCC(C)(C)C(=O)c1c(C)c(C)c(C)c(C)c1C 110171009 MIBCGOFYUFQXIG-UHFFFAOYSA-N 246.394 4.848 0 40 BJAB CCCCS/C=C/SCCCC 5784143 NUMXRBHAHKNFPQ-MDZDMXLPSA-N 204.404 4.524 0 40 BJAB CCCCc1ccc(NCc2ccccc2)cc1 21520921 OETNXCSXMXNJLT-UHFFFAOYSA-N 239.362 4.641 0 40 BJAB O=C(c1cccc2ccccc12)C1CCCCC1 39284396 FNMGQNDAHZHJIZ-UHFFFAOYSA-N 238.330 4.603 0 40 BJAB C1=C(c2ccccc2)CC(c2ccccc2)=C1 1041014 FTXLGZQLFOVOKK-UHFFFAOYSA-N 218.299 4.557 0 40 BJAB O=NN(c1ccccc1)c1cccc2ccccc12 4705594 GCFKVRLYIXPTIN-UHFFFAOYSA-N 248.285 4.659 0 40 BJAB C=Cn1ccc(CCCCC)c1-c1ccccc1 5419275 FDSTTXHCIJOZJZ-UHFFFAOYSA-N 239.362 4.988 0 40 BJAB Clc1cccc([C@H]2Nc3ccccc3S2)c1 3160780 VJDJXZSGYZLCSG-ZDUSSCGKSA-N 247.750 4.556 0 40 BJAB Cc1cccc(Cc2ccccc2Cl)c1C 1654258 WOWZYLMXIWMDER-UHFFFAOYSA-N 230.738 4.548 0 40 BJAB Cc1ccc(NCc2ccc(Cl)cc2)c(C)c1 8701817 APSFPTYFVUTEEA-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB C[C@H](Nc1ccccc1Cl)c1cccs1 19942629 WPMJXSVRXLPVIA-VIFPVBQESA-N 237.755 4.575 0 40 BJAB Cc1cccc(NCc2ccccc2Cl)c1C 20004153 FUFOQDVNDVCATN-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB CCCC[C@H](C)OC(=O)c1ccc(C(C)C)cc1 1570931 PAGAJYJWDYBYKA-ZDUSSCGKSA-N 248.366 4.546 0 40 BJAB CC[C@H](C)c1ccc(-c2ccc(OC)cc2)cc1 6002882 ORJBXSCMUSXADN-ZDUSSCGKSA-N 240.346 4.876 0 40 BJAB CCCCCc1ccc(C(=O)[C@H](C)CC)cc1 575359114 UENFMMVRPGXQJC-CYBMUJFWSA-N 232.367 4.648 0 40 BJAB CCCC(CCC)C(=O)c1cc(F)ccc1C 165312161 LBQBSHOTPNQWLP-UHFFFAOYSA-N 236.330 4.533 0 40 BJAB Oc1ccc(-c2ccccc2)cc1-c1ccccc1 32264967 MKRGRCLYQUZXFS-UHFFFAOYSA-N 246.309 4.726 0 40 BJAB Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1C 41296550 LZIUEQDFUVLIFV-UHFFFAOYSA-N 245.391 4.724 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(CC(C)C)cc1 36941264 QTSIQVVQHBRWAS-CYBMUJFWSA-N 232.367 4.504 0 40 BJAB C1CCC2=C(C1)[C@@H]1CCCC[C@@H]1OC21CCCC1 4024072 NZRPFHBVXDZMGP-HOCLYGCPSA-N 246.394 4.759 0 40 BJAB biogenic Clc1cccc2sc(-c3ccccc3)nc12 34589238 LSRDBSOMEBHGMO-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB CCC[C@@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@@]21C 104289535 SPBNJWFOBROSRP-QXDIGNSFSA-N 240.390 4.791 0 40 BJAB COc1ccc2cccc(-c3ccccc3)c2c1 71256602 KOMPYRNICSLPKK-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB Cc1cc2c(c(N)c1C)[C@H](C)CC21CCCCC1 1254557 ISHAYWFPNPOAPS-GFCCVEGCSA-N 243.394 4.595 0 40 BJAB Clc1ccccc1CSc1ccccc1 5737917 TXJXMNRETGPJKA-UHFFFAOYSA-N 234.751 4.632 0 40 BJAB CCCCCC(=O)Nc1ccccc1[C@H](C)CC 6264006 MXUAKLDSIDHWIH-CYBMUJFWSA-N 247.382 4.719 0 40 BJAB Nc1ccc(-c2ccccc2)cc1-c1ccccc1 39206123 JZKJBFCCYSJAQX-UHFFFAOYSA-N 245.325 4.603 0 40 BJAB CC(C)C/C=C\c1ccccc1Br 95611775 CNQHMZLWKUYWDJ-YVMONPNESA-N 239.156 4.508 0 40 BJAB O=C1CCC=CCCCCCCCCCC1 256087905 JIYIHILAGIZIMD-UHFFFAOYSA-N 222.372 4.807 0 40 BJAB CCc1cc(C(=O)C(CC)CC)ccc1Cl 394700931 YQFSJZPSXATWFS-UHFFFAOYSA-N 238.758 4.521 0 40 BJAB Clc1ccc2sc(-c3ccccc3)nc2c1 1595023 SVTDXKPYBJXBJR-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB CCCCCCC(CO)CCCCCC 2508113 QNMCWJOEQBZQHB-UHFFFAOYSA-N 214.393 4.536 0 40 BJAB Cc1cccc(Nc2ccc3ccccc3c2)c1 4043361 RQIAICDOHSGNLG-UHFFFAOYSA-N 233.314 4.892 0 40 BJAB CC(C)=C/C=C\c1ccc(Cl)cc1Cl 95611644 FASFNKTUFXTGIB-HYXAFXHYSA-N 227.134 4.973 0 40 BJAB C[C@@H](Nc1ccc(Cl)cc1)c1cccs1 19921121 SHGSLPANHMZUSZ-SECBINFHSA-N 237.755 4.575 0 40 BJAB Cc1ccc2c(c1)[C@@H](C)CC1(CCCCC1)N2 3637948 LDAGPHTZMQGOIN-ZDUSSCGKSA-N 229.367 4.617 0 40 BJAB biogenic O=C1CC[C@H]2C[C@H]3CCCC[C@H](C3)C[C@H](CC1)C2 68601992 MZKMOEWTNYUXJR-FZKCQIBNSA-N 248.410 4.742 0 40 BJAB CN1c2ccccc2Oc2ccc3ccccc3c21 1684073 KWAXNNFIJJCSIZ-UHFFFAOYSA-N 247.297 4.713 0 40 BJAB CC1=Cc2cccc(-c3cc(F)cc(F)c3)c2C1 164701604 NLJNOBHJTYEHQU-UHFFFAOYSA-N 242.268 4.591 0 40 BJAB Clc1ccc(Nc2ccccc2Cl)cc1 1657213 XZZZRGWLHPLMQD-UHFFFAOYSA-N 238.117 4.737 0 40 BJAB Clc1ccc2ccc(-c3ccccc3)nc2c1 71618951 FIRUCWQMUVQZAX-UHFFFAOYSA-N 239.705 4.555 0 40 BJAB CSc1ccccc1C(=O)CCC1CCCC1 304146049 ACDFGRFSRJDBPQ-UHFFFAOYSA-N 248.391 4.562 0 40 BJAB C[C@@H](Nc1ccccc1)c1ccccc1Cl 19879313 RGWAYMKDVQSLHQ-LLVKDONJSA-N 231.726 4.513 0 40 BJAB Clc1nc(-c2cccc3ccccc23)cs1 22126052 QQACXZVLEZAPJT-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB CC[C@@]1(C)CC[C@H](C)c2cc(C(C)=O)c(C)cc21 4683211 SSTYKTNTECTUHB-GTNSWQLSSA-N 244.378 4.763 0 40 BJAB Cc1cc(C)cc(NCc2ccccc2Cl)c1 21504584 WVSGSKQUWUXSFA-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB FC(F)(F)c1c(Cl)cc(Cl)cc1Cl 77011765 LNDDENGASVDXCV-UHFFFAOYSA-N 249.446 4.666 0 40 BJAB CCC(CC)C(=O)c1cccc(Cl)c1Cl 168141486 BZNOQGOXQTZAPH-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(C)cc1F 575361812 JLLGXDDIQRMBQA-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB CCCC[C@H](CC)CC[C@@H](CC(C)C)OC=O 1583981 XDXHHOQZLIEZKB-GJZGRUSLSA-N 242.403 4.571 0 40 BJAB C/C(Cl)=C/C[C@]1(C)CCCC(C)(C)CC1=O 16927673 MSMWSZGLIUZYGD-KGBIHWOQSA-N 242.790 4.695 0 40 BJAB C1=Cc2ccccc2/C1=C\C=C/c1ccccc1 80310912 QTFSQZCFWXRSKD-HUYUXTNASA-N 230.310 4.810 0 40 BJAB C1CCC2=C(C1)[C@H]1CCCC[C@H]1OC21CCCC1 4024073 NZRPFHBVXDZMGP-GDBMZVCRSA-N 246.394 4.759 0 40 BJAB biogenic CCCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1 100232550 SJXVTMAQPHVBEG-OKILXGFUSA-N 232.367 4.856 0 40 BJAB Clc1ccc2c(c1)Sc1ccccc1C=C2 347330 PFIFLPCPKXRPQA-UHFFFAOYSA-N 244.746 4.975 0 40 BJAB Cc1ccc(N2c3ccccc3[C@@H]3CCC[C@H]32)cc1 98179769 UZFOEGFWKUBPHK-FUHWJXTLSA-N 249.357 4.783 0 40 BJAB in-vitro C(=C/c1nc2ccccc2s1)\c1cccs1 5130019 BWDGNWJHZJGREN-BQYQJAHWSA-N 243.356 4.528 0 40 BJAB COc1ccc(/C=C/c2ccc(Cl)cc2)cc1 1712783 BWZBFCCYRBLCTF-NSCUHMNNSA-N 244.721 4.519 0 40 BJAB CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1 8234281 USDOQCCMRDNVAH-KKUMJFAQSA-N 204.357 4.581 0 40 BJAB endogenous,in-man CC(C)(C)CC(=O)c1ccc(F)c2ccccc12 70372600 CSESUMXUSTYIRO-UHFFFAOYSA-N 244.309 4.598 0 40 BJAB C1=Nc2ccccc2Oc2ccc3ccccc3c21 1566275 SFIWBQGVJFDOJF-UHFFFAOYSA-N 245.281 4.696 0 40 BJAB COc1cccc2cccc(-c3ccccc3)c12 71256831 MFIMGSONFFUMOU-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CCCCCCC(=O)c1ccc(Cl)c(C)c1 95916540 WOLGVTSSXLRAPH-UHFFFAOYSA-N 238.758 4.802 0 40 BJAB Cc1c(-c2ccccc2)cnc2c(C)cccc12 1027369 WPGYTIYSPYXTQB-UHFFFAOYSA-N 233.314 4.519 0 40 BJAB CC[C@H](C)c1ccc(NC(=O)C(C)(C)CC)cc1 373250 DWRSFDHZHMUQAB-LBPRGKRZSA-N 247.382 4.575 0 40 BJAB CC(C)c1ccc(C(=O)C2CCCCC2)cc1 11631684 WQYCAPDZCNPCMA-UHFFFAOYSA-N 230.351 4.573 0 40 BJAB C[C@H](Nc1ccccc1)c1ccc(Cl)s1 35285614 OTHXQTUDSMUNGX-VIFPVBQESA-N 237.755 4.575 0 40 BJAB O=Nc1cc(-c2ccccc2)c2ccccc2c1O 90676759 QZFBEANELUTUEV-UHFFFAOYSA-N 249.269 4.610 0 40 BJAB CC1(C)c2ccccc2C(C)(C)c2ccccc21 1597960 CIKXMSYOZSDGRF-UHFFFAOYSA-N 236.358 4.652 0 40 BJAB C[C@H]1CCCCCCCCCCCCC(=O)O1 6037512 LVECZGHBXXYWBO-AWEZNQCLSA-N 240.387 4.613 0 40 BJAB biogenic Cc1ccc2sc3c(C)cccc3c2c1 2583665 VJHNZTLASSCMOQ-UHFFFAOYSA-N 212.317 4.671 0 40 BJAB Cc1ccc(NCc2cccc3ccccc23)cc1 6332119 YOMMZDZFKSIUGU-UHFFFAOYSA-N 247.341 4.760 0 40 BJAB CCC[C@H](C)C(=O)c1c(C)c(C)cc(C)c1C 36940015 GUMFYQMJZVFMEG-JTQLQIEISA-N 232.367 4.539 0 40 BJAB CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](O)CC2)CC1 299888393 HLNIDPMUKHLOAE-BIAGXBKMSA-N 238.415 4.534 0 40 BJAB CCCCc1c(C)nc2c(C)cccc2c1Cl 2059623 NXMJSCCUOPWVPJ-UHFFFAOYSA-N 247.769 4.848 0 40 BJAB FC(F)(F)[C@@H](c1ccccc1)C1CCCC1 77011836 ARLVCTCWZLGJGD-LBPRGKRZSA-N 228.257 4.523 0 40 BJAB Clc1cccc(CSc2ccccc2)c1 95727172 ZEIUEYHJBVMIHI-UHFFFAOYSA-N 234.751 4.632 0 40 BJAB CCC1(c2ccc(C)cc2)CCCCC1 1685161 ROQUQLHYQUFQSL-UHFFFAOYSA-N 202.341 4.607 0 40 BJAB CC1=CC[C@]2(C)CCCC(C)(C)[C@]23C[C@H]13 1676973 WXQGPFZDVCRBME-VHDGCEQUSA-N 204.357 4.559 0 40 BJAB biogenic COc1cc(C)c(C(C)(C)C)cc1C(C)(C)C 113081892 PJRSNKGKFATQBN-UHFFFAOYSA-N 234.383 4.599 0 40 BJAB CCC[C@H](C)C(=O)c1csc2ccccc12 36944867 YVPHMWFDONUKRM-JTQLQIEISA-N 232.348 4.520 0 40 BJAB CCCCCOc1ccc(Cl)cc1Cl 1732348 WPLNVZPLJRVSRT-UHFFFAOYSA-N 233.138 4.562 0 40 BJAB C[C@H]1CC2(CCCCCC2)Nc2ccc(F)cc21 377042 WFIDMCIDVZRPIS-LBPRGKRZSA-N 247.357 4.838 0 40 BJAB C1=C2[C@H](CCC1)C1(CCCC1)O[C@@H]1CCCC[C@H]21 2090231 FAEPWJYGQVWDIC-OWCLPIDISA-N 246.394 4.615 0 40 BJAB biogenic CC[C@H](C)CCC(=O)[C@H](C)CCCC(C)C 222635754 PYQVJRKKLDNYJV-UONOGXRCSA-N 226.404 4.844 0 40 BJAB Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1 118236 YXKWQAVSYQBGMA-UHFFFAOYSA-N 249.722 4.518 0 40 BJAB CCCC1CCC(c2ccccc2)CC1 2568196 PWGUTKLGUISGAE-UHFFFAOYSA-N 202.341 4.761 0 40 BJAB CC(C)(Cl)c1ccc(C(C)(C)Cl)cc1 90765428 GWRGEEAABGHXBR-UHFFFAOYSA-N 231.166 4.634 0 40 BJAB CCc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1 229263543 VUIUDNHZFJWYCG-CYBMUJFWSA-N 246.394 4.894 0 40 BJAB C(=C/c1cc2ccccc2o1)\c1ccccc1 1019524 UCPJIRJQIFKUFP-ZHACJKMWSA-N 220.271 4.603 0 40 BJAB c1ccc([C@H]2CCC[C@H]2c2ccccc2)cc1 1556178 IFSVFGWMGAXREN-CALCHBBNSA-N 222.331 4.738 0 40 BJAB C=Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1 575359073 QSZOEXCHAADHBJ-CYBMUJFWSA-N 244.378 4.975 0 40 BJAB C[C@]12CCCCC1=Nc1ccc3ccccc3c12 17020383 HFFQJHXLAOLEHU-KRWDZBQOSA-N 235.330 4.758 0 40 BJAB Cc1ccccc1C(=C(F)F)c1ccc(F)cc1 66055351 CMSSFXXBFDMIEJ-UHFFFAOYSA-N 248.247 4.790 0 40 BJAB CCCC[C@H](C1CCCC1)C(F)(F)F 66329373 ZUICBPKRTOLBQX-SNVBAGLBSA-N 208.267 4.545 0 40 BJAB Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12 28297199 LRGHMUDKLXTZEK-UHFFFAOYSA-N 241.721 4.797 0 40 BJAB COc1ccc2cc(-c3ccccc3)ccc2c1 34428720 CNRLBMUETFJRMO-UHFFFAOYSA-N 234.298 4.515 0 40 BJAB CC(C)c1ccc(C(=O)CCC2CCCC2)cc1 36819439 FSOAUEGUFNYDAQ-UHFFFAOYSA-N 244.378 4.963 0 40 BJAB Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C 49950981 KXXQPTCMSHPHIX-UHFFFAOYSA-N 240.390 4.771 0 40 BJAB CCCCCCNCc1cccc2ccccc12 6427158 JETVWAVBZZCOMB-UHFFFAOYSA-N 241.378 4.510 0 40 BJAB FC(F)(F)c1cccc2scc(Cl)c12 228966992 RLUAHXZPZPARCD-UHFFFAOYSA-N 236.645 4.574 0 40 BJAB Cc1cccc(NCc2ccc(Cl)cc2)c1C 6632447 JPVPWFJDEUJKTN-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB O=C(c1csc2ccccc12)C1CCCCC1 36944935 JRCUOCQNRAQKDK-UHFFFAOYSA-N 244.359 4.664 0 40 BJAB Clc1ccc2c(c1)[nH]c1cc(Cl)ccc12 38845280 FZKIBPKVYOEUKZ-UHFFFAOYSA-N 236.101 4.628 0 40 BJAB C[Si](C)(C)[C@@H]1CC[C@@H]([Si](C)(C)C)C1 197125507 PQMFBISRIZQWMJ-GHMZBOCLSA-N 214.501 4.587 0 40 BJAB CC1=NC(C)(C)[C@@H](C)c2ccc3ccccc3c21 1025121 LIJHXPXJENFDSK-NSHDSACASA-N 237.346 4.545 0 40 BJAB CCC[C@@H](C)C(=O)c1ccc(F)c2ccccc12 70372689 XELZYJPVZKNBST-LLVKDONJSA-N 244.309 4.598 0 40 BJAB CCC[C@H](C)C(=O)c1c(C)c(C)c(C)c(C)c1C 37353871 XWYOVFWURJFGMG-JTQLQIEISA-N 246.394 4.848 0 40 BJAB CC1(C)CCC(NC2CCC(C)(C)CC2)CC1 79676680 YIZHBIVSGXFFCC-UHFFFAOYSA-N 237.431 4.514 0 40 BJAB in-vitro c1ccc2c(c1)sc1cc3c(cc12)CCCC3 1665633 PHIITTUHUJODBZ-UHFFFAOYSA-N 238.355 4.933 0 40 BJAB CC(C)[C@H](c1ccc(N)cc1)C1CCCCC1 575423616 PIMKGWLQPKVVQL-INIZCTEOSA-N 231.383 4.589 0 40 BJAB Cc1ccc([C@H]2[C@H](C)CCC2(C)C)cc1 2060993601 JFCIVBSVCAWOLB-TZMCWYRMSA-N 202.341 4.535 0 40 BJAB CCCCCC1=C(C)C=C(C)C[C@@]1(C)CN(C)C 1664086 BGYUFWUMCFLEIK-KRWDZBQOSA-N 249.442 4.801 0 40 BJAB Clc1ccc(-c2cnc3ccccc3c2)s1 45028339 PYVFGZXEHYYSCW-UHFFFAOYSA-N 245.734 4.617 0 40 BJAB C[C@H](/C=C/c1ccccc1)c1ccccc1 1712863 GNQWHYWLSGTMSL-XTZCOPOCSA-N 208.304 4.504 0 40 BJAB CCCCCC[C@H]1OC[C@@H](CC)[C@H](CCC)O1 4410453 NNOGRUBYPBTZDR-ILXRZTDVSA-N 242.403 4.525 0 40 BJAB Cc1ncc(-c2sc3ccccc3c2C)s1 16266670 KODKVQRSIPFGTF-UHFFFAOYSA-N 245.372 4.642 0 40 BJAB CCCCCCc1ccc(C(=O)C2CCC2)cc1 575357455 LQQDTJRUCOLBRE-UHFFFAOYSA-N 244.378 4.792 0 40 BJAB CC1=Cc2cc3c(c(-c4ccccc4)c2C1)CCC3 90373799 IWFLUEXAMNDOOL-UHFFFAOYSA-N 246.353 4.802 0 40 BJAB CCCCCOc1ccc(SC)cc1Cl 95733018 RSMROAITTJVAGB-UHFFFAOYSA-N 244.787 4.631 0 40 BJAB CCC(CC)C(=O)c1c(C)ccc2ccccc12 160809287 BGRDHJAJVONDOJ-UHFFFAOYSA-N 240.346 4.767 0 40 BJAB CCCCCCSc1ccc(C)cc1 1666942 UDVNNGADKKZXFY-UHFFFAOYSA-N 208.370 4.667 0 40 BJAB O=C(CCCC1CCCCC1)Cc1ccccc1 1734336 PHWSETNWKDEBKF-UHFFFAOYSA-N 244.378 4.549 0 40 BJAB CC1(C)CC2c3ccccc3C1c1ccccc12 1710079 UUEBOZSBZJHQCP-UHFFFAOYSA-N 234.342 4.694 0 40 BJAB C[C@@H]1CC2(CCCCCC2)Nc2ccc(F)cc21 377044 WFIDMCIDVZRPIS-GFCCVEGCSA-N 247.357 4.838 0 40 BJAB C/C=C/c1cc(C)cc(C)c1O[C@H](C)CC 1702347 FUUAAZPOYMOXJD-STMXVASLSA-N 218.340 4.514 0 40 BJAB CC[C@H](C)C(=O)c1ccccc1-c1ccccc1 142017772 UYZPUNHQLWABSR-ZDUSSCGKSA-N 238.330 4.582 0 40 BJAB CCCC[C@@H](CC)C(=O)c1ccccc1CC 379972753 NJLXCMCFOKASRU-CQSZACIVSA-N 232.367 4.648 0 40 BJAB Cc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 1519601 RZIKSRQXLBOSJI-UHFFFAOYSA-N 241.721 4.797 0 40 BJAB CC(C)c1ccc(CNC2CCCCCC2)cc1 7009329 NMOOLPJBLLIDTR-UHFFFAOYSA-N 245.410 4.622 0 40 BJAB C[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 19879309 MSQDWJPOZCOICB-LLVKDONJSA-N 231.726 4.513 0 40 BJAB in-vitro CC(C)=C/C=C\c1c(C)cc(C)cc1C 98175111 WUUUHDXQOKQOMO-VURMDHGXSA-N 200.325 4.591 0 40 BJAB Sc1c(Cl)c(Cl)cc(Cl)c1Cl 161397 IUPWBUULPWMLDU-UHFFFAOYSA-N 247.961 4.589 0 40 BJAB CCCCc1ccc(C(=O)CC(C)(C)C)cc1 36940903 FIBCPCDOSVGSEZ-UHFFFAOYSA-N 232.367 4.648 0 40 BJAB CCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 100019067 LDUYZTOYURUHIX-OKILXGFUSA-N 236.399 4.742 0 40 BJAB CCCC[C@H](CC)C(=O)c1ccc(C)c(F)c1 224073479 JGIMWWCESFBBLX-LBPRGKRZSA-N 236.330 4.533 0 40 BJAB Cc1cc(C)cc(NCc2ccc(Cl)cc2)c1 19737748 LZYXFUGVMLLWOS-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@H]2C1 59065965 USDOQCCMRDNVAH-SOUVJXGZSA-N 204.357 4.581 0 40 BJAB in-man Cc1ccc2cc(-c3ccccc3)ccc2c1 71256614 HQLHAPRTMMIZSV-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB CC[C@H]1C(C)(C)c2ccc(C)cc2C1(C)C 90415248 RJRNJUIFZKGOCP-AWEZNQCLSA-N 216.368 4.590 0 40 BJAB CCC(CC)C(=O)c1ccc(F)c2ccccc12 70372688 MUEHGSNVXMWWCD-UHFFFAOYSA-N 244.309 4.598 0 40 BJAB Cc1ccn2cc(-c3ccc(Cl)cc3)cc2c1 182992 QATAOSBJDAUKKB-UHFFFAOYSA-N 241.721 4.568 0 40 BJAB biogenic CC(C)CCCCCCc1ccc(O)cc1 1585105 JSFITYFUKSFPBZ-UHFFFAOYSA-N 220.356 4.541 0 40 BJAB CSc1cc(CC(C)(C)C)c2ccccc2n1 5383626 IDKDVOZJKDCLPU-UHFFFAOYSA-N 245.391 4.545 0 40 BJAB Cc1ccc(SCc2ccc(Cl)cc2)cc1 38276784 KUXLWHVGZOZRDP-UHFFFAOYSA-N 248.778 4.941 0 40 BJAB CC(C)(C)CC(=O)c1cccc(Cl)c1Cl 2514165 VKNPIDPOXPEQKF-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CCCCCCC(=O)c1ccc(C(C)C)cc1 95917076 HZMQNNXDQBKLTB-UHFFFAOYSA-N 232.367 4.963 0 40 BJAB Cc1cc(C)c(C(=O)CCC2CCCC2)cc1C 166181714 GFCPHVDDDLCXIY-UHFFFAOYSA-N 244.378 4.765 0 40 BJAB Cc1ccc(-c2cssc2=S)cc1 1672033 WZSFCQCPPNROON-UHFFFAOYSA-N 224.375 4.515 0 40 BJAB CP(CP(C)C(C)(C)C)C(C)(C)C 59313547 YJGHIDMONLDCCH-UHFFFAOYSA-N 220.277 4.764 0 40 BJAB c1ccc(-c2[s+]ccc3ccccc23)cc1 5395706 DOOYOWXVQJSHAG-UHFFFAOYSA-N 223.320 4.849 0 40 BJAB c1ccc(-c2csc(-c3ccsc3)n2)cc1 12787310 QPHFZCOLJBCSKK-UHFFFAOYSA-N 243.356 4.539 0 40 BJAB CCSc1ccc(-c2cccc(F)c2)cc1 95729652 CBIVKNSVUPAEET-UHFFFAOYSA-N 232.323 4.605 0 40 BJAB CC(C)c1ccccc1C(=O)CCC1CCCC1 311092581 QDMRSVIIYAOLIU-UHFFFAOYSA-N 244.378 4.963 0 40 BJAB FC(F)=C(c1ccc(F)cc1)c1cccs1 26897488 AWPYQVLYVTYNNK-UHFFFAOYSA-N 240.249 4.543 0 40 BJAB CCCCCCC(C)(C)c1cccc(O)c1 39286411 KAQDSPLBLFEXRU-UHFFFAOYSA-N 220.356 4.640 0 40 BJAB in-vitro Cc1ccccc1/C=C/c1ccc2ccccc2n1 6337963 RAMWHOYQAGCFRN-ZRDIBKRKSA-N 245.325 4.714 0 40 BJAB Cl/C=C/CSc1ccc2ccccc2c1 7985765 CTNJYSIEQCKIMI-FPYGCLRLSA-N 234.751 4.684 0 40 BJAB C[C@@H]1CCCc2c1[nH]c1ccc3ccccc3c21 4990939 TYCSGUKCCPPEEN-LLVKDONJSA-N 235.330 4.761 0 40 BJAB CCCCC(=O)c1cc(Cl)cc(F)c1Cl 379892596 FSWPKYNYVODODK-UHFFFAOYSA-N 249.112 4.505 0 40 BJAB C[C@H]1CC[C@@](C)(CNc2ccccc2)C1(C)C 3846109 PMOGRKVHNMTSQN-BBRMVZONSA-N 231.383 4.561 0 40 BJAB biogenic CCC1CCC(c2ccc(C(C)=O)cc2)CC1 3108547 QEHKEQQMWGSFPB-UHFFFAOYSA-N 230.351 4.573 0 40 BJAB CCC(CC)C(=O)c1ccc(Cl)c(Cl)c1 37377500 HEXWAHYXMUCHIH-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CCCCCc1c(C)nc2ccccc2c1Cl 217446550 IRHYJIRZERJABH-UHFFFAOYSA-N 247.769 4.929 0 40 BJAB CCCCCC(O)(CCCC)CCCC 1587686 SSKIGFOKIDZBBW-UHFFFAOYSA-N 214.393 4.678 0 40 BJAB CC1=Cc2c(sc(C)c2-c2ccccc2)C1 38843523 NXGVKVNLLSSVQQ-UHFFFAOYSA-N 226.344 4.683 0 40 BJAB C1C[C@H]2CC[C@@H]3CCC[C@@H]4CC[C@@H](C1)C2C34 54962221 BYBPEZLZCGOWIS-WYUYUUCSSA-N 218.384 4.639 0 40 BJAB CCCC[C@H](CC)[C@H](CO)c1cc(C)ccc1C 1697155 WPLDHVCCZONQIH-RDJZCZTQSA-N 248.410 4.596 0 40 BJAB CCCC[C@@H](C1CCCC1)C(F)(F)F 66329372 ZUICBPKRTOLBQX-JTQLQIEISA-N 208.267 4.545 0 40 BJAB CCCC[C@@H](CC)[C@@H](CO)c1cc(C)ccc1C 1697152 WPLDHVCCZONQIH-NVXWUHKLSA-N 248.410 4.596 0 40 BJAB FC(F)(F)[C@H](c1ccccc1)C1CCCCC1 77011733 CMTQUSAYGXQXLH-CYBMUJFWSA-N 242.284 4.913 0 40 BJAB CCCC[C@@H](CC)C(=O)c1cccc(Cl)c1 167848066 RFIOBIROSAEGEU-LLVKDONJSA-N 238.758 4.739 0 40 BJAB CCC(CC)C(=O)c1csc2ccccc12 36944901 CWBJJODLOSLPPD-UHFFFAOYSA-N 232.348 4.520 0 40 BJAB c1ccc(-c2cc3cc4ccccc4cn3c2)cc1 1598318 MASRESVGINTDCD-UHFFFAOYSA-N 243.309 4.760 0 40 BJAB CC(C)CCC[C@H](C)CC[C@@H](O)c1ccccc1 3845695 NFFIHZKGQSLXPV-DOTOQJQBSA-N 248.410 4.963 0 40 BJAB biogenic C=Cc1ccccc1/C=C/c1ccc(OC)cc1 1000278 UUMOWKLVJDKJIM-DHZHZOJOSA-N 236.314 4.509 0 40 BJAB Cc1ccc(S/C=C/c2ccccc2)cc1 1713421 MHZVOYOCVAJCBP-VAWYXSNFSA-N 226.344 4.758 0 40 BJAB Cc1ccc(C)c(/C=C/c2nc3ccccc3o2)c1 6431144 JHCPXFOOPCEIPX-MDZDMXLPSA-N 249.313 4.615 0 40 BJAB CC[C@H](C)CCC(=O)[C@@H](C)CCCC(C)C 222635634 PYQVJRKKLDNYJV-KBPBESRZSA-N 226.404 4.844 0 40 BJAB Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 2540375 DBGGJDWYVIWOIA-UHFFFAOYSA-N 236.236 4.681 0 40 BJAB c1ccc(-c2cc3ccsc3s2)cc1 369044 AGTDWOWCGBRADQ-UHFFFAOYSA-N 216.330 4.630 0 40 BJAB Cc1ccc2c(c1)[C@H](C(C)C)CCC2(C)C 1747533 SVKVJRRUBNLITP-ZDUSSCGKSA-N 216.368 4.806 0 40 BJAB COC(=O)CCCCCCCCCCC(C)C 2037401 FLESKWMKPOBWDE-UHFFFAOYSA-N 242.403 4.716 0 40 BJAB biogenic Cc1cccc(CNc2ccccc2C(C)C)c1 19738318 JRTAHEMHPVEQAU-UHFFFAOYSA-N 239.362 4.731 0 40 BJAB CCCCCCc1cc(Br)cs1 71261590 KBZSJFOSBGKXIY-UHFFFAOYSA-N 247.201 4.633 0 40 BJAB C[C@]12CCCC[C@@H]1C1=C(CCCC1)CC2 1555378 ZCXHMIZJBDWGRV-HUUCEWRRSA-N 204.357 4.847 0 40 BJAB CC(C)(C)CC(=O)c1ccc(Cl)cc1Cl 2514166 QIDAAQJJATXHQS-UHFFFAOYSA-N 245.149 4.612 0 40 BJAB CC(C)=CCC/C(C)=C\CCc1ccncc1 38613556 OVJCOXQJBRJIRJ-NVNXTCNLSA-N 229.367 4.707 0 40 BJAB C[C@H](O[C@H](C)c1ccccc1)c1ccccc1 17158568 WXAVSTZWKNIWCN-OKILXGFUSA-N 226.319 4.525 0 40 BJAB CC(F)(F)c1ccc(Cl)c(Cl)c1Cl 66323190 PPSKPPQEBYJQNW-UHFFFAOYSA-N 245.483 4.759 0 40 BJAB Cc1ccc(SCc2cc(C)ccc2C)cc1 16311008 BXEOCNXUCXRCRV-UHFFFAOYSA-N 242.387 4.904 0 40 BJAB C[C@H](Nc1cccc(Cl)c1)c1cccs1 19920370 OBVBGVHRKYJWDO-VIFPVBQESA-N 237.755 4.575 0 40 BJAB CCC[C@@]1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@]12c1ccccc1 71785823 SPBNJWFOBROSRP-KFGODFMUSA-N 240.390 4.791 0 40 BJAB C1=Cc2ccccc2/C1=C/C=C\c1ccccc1 80310916 QTFSQZCFWXRSKD-LDZFKAGLSA-N 230.310 4.810 0 40 BJAB CC1=CC(c2ccccc2)=C(c2ccccc2)C1 140336824 SFZBACBFFNXMNT-UHFFFAOYSA-N 232.326 4.947 0 40 BJAB CCCCCCC(=O)c1c(F)cccc1Cl 2577951 BZSMJIVNBJYICD-UHFFFAOYSA-N 242.721 4.632 0 40 BJAB CC(C)CCC[C@H](C)CCC[C@@H](C)CCO 5758934 HDPUXESLSOZSIB-LSDHHAIUSA-N 228.420 4.638 0 40 BJAB biogenic,in-vitro Cc1ccc(C)c2c3c([nH]c12)-c1ccccc1CC3 1562796 XQVZWDKDCYVGAX-UHFFFAOYSA-N 247.341 4.550 0 40 BJAB CCC[C@H]1CC[C@H](c2ccc(C(C)=O)cc2)CC1 245224317 UWGGZNZTKLZDNU-KOMQPUFPSA-N 244.378 4.963 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(Cl)cc1Cl 40930057 KOCUPKKNIGYIDM-QMMMGPOBSA-N 245.149 4.612 0 40 BJAB Cc1ccc2c(-c3ccccc3)cccc2c1 71256612 DMAFERAFJWPOLZ-UHFFFAOYSA-N 218.299 4.815 0 40 BJAB Cc1ccccc1Nc1ccc2ccccc2c1 1510037 SGVLRVKTICTCPF-UHFFFAOYSA-N 233.314 4.892 0 40 BJAB C(/C=C\c1ccccc1)=C/C=C/c1ccccc1 71789411 BOBLSBAZCVBABY-NIHFWUTLSA-N 232.326 4.969 0 40 BJAB CC[C@@H](C)C(=O)c1ccccc1-c1ccccc1 142017564 UYZPUNHQLWABSR-CYBMUJFWSA-N 238.330 4.582 0 40 BJAB CC(C)c1ccc(/C=C/c2ccccc2)cc1 49590252 SYHLZZJWGVXLLZ-CMDGGOBGSA-N 222.331 4.980 0 40 BJAB CCC[C@H](C)C(=O)c1ccc(F)c2ccccc12 70372690 XELZYJPVZKNBST-NSHDSACASA-N 244.309 4.598 0 40 BJAB C/C=C\c1cc(C)cc(C)c1O[C@H](C)CC 17003532 FUUAAZPOYMOXJD-FWPCIQOSSA-N 218.340 4.514 0 40 BJAB CC1=C(Sc2ccccc2)c2ccccc2C1 1701156 PDDLUZQJKJBHGT-UHFFFAOYSA-N 238.355 4.766 0 40 BJAB Cc1ccc(N2c3ccccc3[C@@H]3CCC[C@@H]32)cc1 98179767 UZFOEGFWKUBPHK-WMZOPIPTSA-N 249.357 4.783 0 40 BJAB in-vitro FC(F)(F)CCCCCCCC(F)(F)F 168460950 GQYLIJMTXRHXDD-UHFFFAOYSA-N 236.199 4.842 0 40 BJAB C[C@H](O)CC1CCCCCCCCCCC1 5003796 VFIKQKFHXUTHLB-AWEZNQCLSA-N 226.404 4.678 0 40 BJAB Cc1ccc(CNc2cccc(Cl)c2C)cc1 19737803 RJXYLUPDHLCAOY-UHFFFAOYSA-N 245.753 4.569 0 40 BJAB